N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium)

C82H77Cl3F6N14O11S2V3 — CID 172955159

IUPACN-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium)
SMILESCS(=O)(=O)CCN(CCCCO/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)C(=O)C(F)(F)F.CS(=O)(=O)CCNCCCCO/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.O/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.[V].[V].[V]
InChIInChI=1S/C31H30ClF4N5O5S.C29H31ClFN5O4S.C22H16ClFN4O2.3V/c1-47(43,44)14-12-41(30(42)31(34,35)36)11-2-3-13-46-39-18-21-7-9-27-25(16-21)29(38-20-37-27)40-24-8-10-28(26(32)17-24)45-19-22-5-4-6-23(33)15-22;1-41(37,38)14-12-32-11-2-3-13-40-35-18-21-7-9-27-25(16-21)29(34-20-33-27)36-24-8-10-28(26(30)17-24)39-19-22-5-4-6-23(31)15-22;23-19-10-17(5-7-21(19)30-12-15-2-1-3-16(24)8-15)28-22-18-9-14(11-27-29)4-6-20(18)25-13-26-22;;;/h4-10,15-18,20H,2-3,11-14,19H2,1H3,(H,37,38,40);4-10,15-18,20,32H,2-3,11-14,19H2,1H3,(H,33,34,36);1-11,13,29H,12H2,(H,25,26,28);;;/b39-18+;35-18+;27-11+;;;
InChIKeyDJFKPYCPVGVZKC-PUCFUUJUSA-N
MW1871.92 g/mol
LogP17.37
Rot. Bonds36

About N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium)

N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium) (PubChem CID 172955159) has the molecular formula C82H77Cl3F6N14O11S2V3 and a molecular weight of 1871.92 g/mol. Its IUPAC name is N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium).

Molecular Properties

Compound NameN-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium)
PubChem CID172955159
Molecular FormulaC82H77Cl3F6N14O11S2V3
Molecular Weight1871.92 g/mol
Exact Mass1869.26
IUPAC NameN-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium)
SMILESCS(=O)(=O)CCN(CCCCO/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)C(=O)C(F)(F)F.CS(=O)(=O)CCNCCCCO/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.O/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.[V].[V].[V]
InChIInChI=1S/C31H30ClF4N5O5S.C29H31ClFN5O4S.C22H16ClFN4O2.3V/c1-47(43,44)14-12-41(30(42)31(34,35)36)11-2-3-13-46-39-18-21-7-9-27-25(16-21)29(38-20-37-27)40-24-8-10-28(26(32)17-24)45-19-22-5-4-6-23(33)15-22;1-41(37,38)14-12-32-11-2-3-13-40-35-18-21-7-9-27-25(16-21)29(34-20-33-27)36-24-8-10-28(26(30)17-24)39-19-22-5-4-6-23(31)15-22;23-19-10-17(5-7-21(19)30-12-15-2-1-3-16(24)8-15)28-22-18-9-14(11-27-29)4-6-20(18)25-13-26-22;;;/h4-10,15-18,20H,2-3,11-14,19H2,1H3,(H,37,38,40);4-10,15-18,20,32H,2-3,11-14,19H2,1H3,(H,33,34,36);1-11,13,29H,12H2,(H,25,26,28);;;/b39-18+;35-18+;27-11+;;;
InChIKeyDJFKPYCPVGVZKC-PUCFUUJUSA-N
XLogP17.37
TPSA317.51 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001871.92
LogP ≤ 517.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium)?
The IUPAC name of N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium) (CID 172955159) is N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium).
What is the SMILES notation for N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium)?
The canonical SMILES for N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium) is CS(=O)(=O)CCN(CCCCO/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)C(=O)C(F)(F)F.CS(=O)(=O)CCNCCCCO/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.O/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.[V].[V].[V].
What is the InChIKey of N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium)?
The InChIKey is DJFKPYCPVGVZKC-PUCFUUJUSA-N. The full InChI is InChI=1S/C31H30ClF4N5O5S.C29H31ClFN5O4S.C22H16ClFN4O2.3V/c1-47(43,44)14-12-41(30(42)31(34,35)36)11-2-3-13-46-39-18-21-7-9-27-25(16-21)29(38-20-37-27)40-24-8-10-28(26(32)17-24)45-19-22-5-4-6-23(33)15-22;1-41(37,38)14-12-32-11-2-3-13-40-35-18-21-7-9-27-25(16-21)29(34-20-33-27)36-24-8-10-28(26(30)17-24)39-19-22-5-4-6-23(31)15-22;23-19-10-17(5-7-21(19)30-12-15-2-1-3-16(24)8-15)28-22-18-9-14(11-27-29)4-6-20(18)25-13-26-22;;;/h4-10,15-18,20H,2-3,11-14,19H2,1H3,(H,37,38,40);4-10,15-18,20,32H,2-3,11-14,19H2,1H3,(H,33,34,36);1-11,13,29H,12H2,(H,25,26,28);;;/b39-18+;35-18+;27-11+;;;.
What are the key properties of N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium)?
N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium) has a molecular weight of 1871.92 g/mol, XLogP of 17.37, 36 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxybutyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;(NE)-N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylidene]hydroxylamine;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-4-(2-methylsulfonylethylamino)butoxyiminomethyl]quinazolin-4-amine;tris(vanadium) is sourced from PubChem (CID 172955159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).