4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid

C24H21N3O5 — CID 69053494

IUPAC4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccc(C(=O)O)cc4)c(C)c3)c2cc1OC
InChIInChI=1S/C24H21N3O5/c1-14-10-16(6-9-20(14)32-17-7-4-15(5-8-17)24(28)29)27-23-18-11-21(30-2)22(31-3)12-19(18)25-13-26-23/h4-13H,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyFVARGMXCQDUOGL-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.19
Rot. Bonds7

About 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid

4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid (PubChem CID 69053494) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
PubChem CID69053494
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccc(C(=O)O)cc4)c(C)c3)c2cc1OC
InChIInChI=1S/C24H21N3O5/c1-14-10-16(6-9-20(14)32-17-7-4-15(5-8-17)24(28)29)27-23-18-11-21(30-2)22(31-3)12-19(18)25-13-26-23/h4-13H,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyFVARGMXCQDUOGL-UHFFFAOYSA-N
XLogP5.19
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid with MolForge

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Related Compounds

1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone
CID 69051856
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704
N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide
CID 69054481
6,7-dimethoxy-N-(4-pyridazin-3-yloxyphenyl)quinazolin-4-amine
CID 122628730
propan-2-yl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]carbamate
CID 56954133
[4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate
CID 146470038
cyclopentyl-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]methanone
CID 11306395
3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
CID 69051988
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid?
The IUPAC name of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid (CID 69053494) is 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid?
The canonical SMILES for 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid is COc1cc2ncnc(Nc3ccc(Oc4ccc(C(=O)O)cc4)c(C)c3)c2cc1OC.
What is the InChIKey of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid?
The InChIKey is FVARGMXCQDUOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14-10-16(6-9-20(14)32-17-7-4-15(5-8-17)24(28)29)27-23-18-11-21(30-2)22(31-3)12-19(18)25-13-26-23/h4-13H,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid?
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid has a molecular weight of 431.45 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid is sourced from PubChem (CID 69053494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).