methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate

C27H24ClFN2O2 — CID 145017651

IUPACmethyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate
SMILES[H]/N=C/c1cc(/C(=C(\CC)c2ccc(F)cc2Cl)c2ccc(/C=C/C(=O)OC)cc2)ccc1N
InChIInChI=1S/C27H24ClFN2O2/c1-3-22(23-11-10-21(29)15-24(23)28)27(19-9-12-25(31)20(14-19)16-30)18-7-4-17(5-8-18)6-13-26(32)33-2/h4-16,30H,3,31H2,1-2H3/b13-6+,27-22+,30-16+
InChIKeyRFNLSVONPASUAN-LSPCXDMISA-N
MW462.95 g/mol
LogP6.61
Rot. Bonds7

About methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate (PubChem CID 145017651) has the molecular formula C27H24ClFN2O2 and a molecular weight of 462.95 g/mol. Its IUPAC name is methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate
PubChem CID145017651
Molecular FormulaC27H24ClFN2O2
Molecular Weight462.95 g/mol
Exact Mass462.15
IUPAC Namemethyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate
SMILES[H]/N=C/c1cc(/C(=C(\CC)c2ccc(F)cc2Cl)c2ccc(/C=C/C(=O)OC)cc2)ccc1N
InChIInChI=1S/C27H24ClFN2O2/c1-3-22(23-11-10-21(29)15-24(23)28)27(19-9-12-25(31)20(14-19)16-30)18-7-4-17(5-8-18)6-13-26(32)33-2/h4-16,30H,3,31H2,1-2H3/b13-6+,27-22+,30-16+
InChIKeyRFNLSVONPASUAN-LSPCXDMISA-N
XLogP6.61
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.95
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
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ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
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ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
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CID 90179346
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445449
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445450
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 157434237
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide
CID 157434236
tert-butyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
CID 129013595
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66806701

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate (CID 145017651) is methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate is [H]/N=C/c1cc(/C(=C(\CC)c2ccc(F)cc2Cl)c2ccc(/C=C/C(=O)OC)cc2)ccc1N.
What is the InChIKey of methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate?
The InChIKey is RFNLSVONPASUAN-LSPCXDMISA-N. The full InChI is InChI=1S/C27H24ClFN2O2/c1-3-22(23-11-10-21(29)15-24(23)28)27(19-9-12-25(31)20(14-19)16-30)18-7-4-17(5-8-18)6-13-26(32)33-2/h4-16,30H,3,31H2,1-2H3/b13-6+,27-22+,30-16+.
What are the key properties of methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate has a molecular weight of 462.95 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 145017651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).