(E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

C38H56N4O6 — CID 155670902

IUPAC(E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCCCCCCCCN(CCCCCCCC)CCCOc1cc2c(Nc3cc(O)c(OC)cc3/C=C/C(=O)O)ncnc2cc1OC
InChIInChI=1S/C38H56N4O6/c1-5-7-9-11-13-15-20-42(21-16-14-12-10-8-6-2)22-17-23-48-36-25-30-32(27-35(36)47-4)39-28-40-38(30)41-31-26-33(43)34(46-3)24-29(31)18-19-37(44)45/h18-19,24-28,43H,5-17,20-23H2,1-4H3,(H,44,45)(H,39,40,41)/b19-18+
InChIKeyUHSVLNMFLBJWRW-VHEBQXMUSA-N
MW664.89 g/mol
LogP8.99
Rot. Bonds25

About (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

(E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 155670902) has the molecular formula C38H56N4O6 and a molecular weight of 664.89 g/mol. Its IUPAC name is (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
PubChem CID155670902
Molecular FormulaC38H56N4O6
Molecular Weight664.89 g/mol
Exact Mass664.42
IUPAC Name(E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCCCCCCCCN(CCCCCCCC)CCCOc1cc2c(Nc3cc(O)c(OC)cc3/C=C/C(=O)O)ncnc2cc1OC
InChIInChI=1S/C38H56N4O6/c1-5-7-9-11-13-15-20-42(21-16-14-12-10-8-6-2)22-17-23-48-36-25-30-32(27-35(36)47-4)39-28-40-38(30)41-31-26-33(43)34(46-3)24-29(31)18-19-37(44)45/h18-19,24-28,43H,5-17,20-23H2,1-4H3,(H,44,45)(H,39,40,41)/b19-18+
InChIKeyUHSVLNMFLBJWRW-VHEBQXMUSA-N
XLogP8.99
TPSA126.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid
CID 175098051
3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid
CID 54439553
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 121432751
N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 129010594
methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate
CID 162518025
2-chloro-3-[[6-methoxy-7-(3-methoxypropoxy)quinazolin-4-yl]amino]phenol
CID 118112159
6-[4-(2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 127028037
7-[4-(2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 127028038
6-methoxy-7-(2-methoxyethoxy)-N-(2,3,5-trimethoxyphenyl)quinazolin-4-amine
CID 11517241
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
N-(2,4-difluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077494

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (CID 155670902) is (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is CCCCCCCCN(CCCCCCCC)CCCOc1cc2c(Nc3cc(O)c(OC)cc3/C=C/C(=O)O)ncnc2cc1OC.
What is the InChIKey of (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is UHSVLNMFLBJWRW-VHEBQXMUSA-N. The full InChI is InChI=1S/C38H56N4O6/c1-5-7-9-11-13-15-20-42(21-16-14-12-10-8-6-2)22-17-23-48-36-25-30-32(27-35(36)47-4)39-28-40-38(30)41-31-26-33(43)34(46-3)24-29(31)18-19-37(44)45/h18-19,24-28,43H,5-17,20-23H2,1-4H3,(H,44,45)(H,39,40,41)/b19-18+.
What are the key properties of (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
(E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 664.89 g/mol, XLogP of 8.99, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 155670902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).