4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid

C24H17N3O3 — CID 146637171

IUPAC4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)O)cc3)cc3cncnc23)c1
InChIInChI=1S/C24H17N3O3/c1-2-22(28)27-20-5-3-4-17(11-20)21-12-18(10-19-13-25-14-26-23(19)21)15-6-8-16(9-7-15)24(29)30/h2-14H,1H2,(H,27,28)(H,29,30)
InChIKeyKFBHOTWIJPJQKM-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.79
Rot. Bonds5

About 4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid

4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid (PubChem CID 146637171) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid
PubChem CID146637171
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)O)cc3)cc3cncnc23)c1
InChIInChI=1S/C24H17N3O3/c1-2-22(28)27-20-5-3-4-17(11-20)21-12-18(10-19-13-25-14-26-23(19)21)15-6-8-16(9-7-15)24(29)30/h2-14H,1H2,(H,27,28)(H,29,30)
InChIKeyKFBHOTWIJPJQKM-UHFFFAOYSA-N
XLogP4.79
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134265846
N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
CID 134264530
N-[3-[6-[6-(3-fluorophenoxy)-3-pyridinyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134264823
N-[3-[6-(3-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 134264800
methane;N-[3-[6-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 142291035
4-[8-(3-acetamidophenyl)quinazolin-6-yl]-N-(3-fluoro-2-pyridinyl)benzamide
CID 167082826
N-[3-[6-(3-fluorophenyl)quinazolin-8-yl]phenyl]-3-iminoprop-2-enamide
CID 134276293
4-[2-amino-8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 134265085
N-[3-[2-amino-6-(2-isocyanophenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 140850723
N-[3-[2-amino-6-(3-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 134265044
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid
CID 178084000

Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid?
The IUPAC name of 4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid (CID 146637171) is 4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid?
The canonical SMILES for 4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)O)cc3)cc3cncnc23)c1.
What is the InChIKey of 4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid?
The InChIKey is KFBHOTWIJPJQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c1-2-22(28)27-20-5-3-4-17(11-20)21-12-18(10-19-13-25-14-26-23(19)21)15-6-8-16(9-7-15)24(29)30/h2-14H,1H2,(H,27,28)(H,29,30).
What are the key properties of 4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid?
4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid has a molecular weight of 395.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid is sourced from PubChem (CID 146637171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).