2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid

C24H19N3O3 — CID 18535943

IUPAC2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C24H19N3O3/c1-16(24(28)29)18-7-12-22-21(13-18)23(26-15-25-22)27-19-8-10-20(11-9-19)30-14-17-5-3-2-4-6-17/h2-13,15H,1,14H2,(H,28,29)(H,25,26,27)
InChIKeyMCAOKZSCSYHQRJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.05
Rot. Bonds7

About 2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid

2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid (PubChem CID 18535943) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
PubChem CID18535943
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C24H19N3O3/c1-16(24(28)29)18-7-12-22-21(13-18)23(26-15-25-22)27-19-8-10-20(11-9-19)30-14-17-5-3-2-4-6-17/h2-13,15H,1,14H2,(H,28,29)(H,25,26,27)
InChIKeyMCAOKZSCSYHQRJ-UHFFFAOYSA-N
XLogP5.05
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318
4-(4-phenylmethoxyanilino)quinazolin-7-ol
CID 135984119
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778
6-methylsulfanyl-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57260574
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
N-(4-phenylmethoxyphenyl)-6-(2,2,2-trifluoroethoxy)quinazolin-4-amine
CID 56981677
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535846
4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 177257041
N-[7-methoxy-4-(4-phenylmethoxyanilino)quinazolin-6-yl]propanamide
CID 134138310
5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carboxylic acid
CID 22112894
6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329486

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid?
The IUPAC name of 2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid (CID 18535943) is 2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid?
The canonical SMILES for 2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid is C=C(C(=O)O)c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1.
What is the InChIKey of 2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid?
The InChIKey is MCAOKZSCSYHQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-16(24(28)29)18-7-12-22-21(13-18)23(26-15-25-22)27-19-8-10-20(11-9-19)30-14-17-5-3-2-4-6-17/h2-13,15H,1,14H2,(H,28,29)(H,25,26,27).
What are the key properties of 2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid?
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid has a molecular weight of 397.43 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 18535943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).