[4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C24H18ClN3O4 — CID 137299587

IUPAC[4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Oc1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C24H18ClN3O4/c25-19-7-3-1-5-17(19)23(30)26-15-9-11-16(12-10-15)32-22(29)14-13-21-27-20-8-4-2-6-18(20)24(31)28-21/h1-12H,13-14H2,(H,26,30)(H,27,28,31)
InChIKeyIJXDXEFXVKGNEB-UHFFFAOYSA-N
MW447.88 g/mol
LogP4.37
Rot. Bonds6

About [4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 137299587) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is [4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID137299587
Molecular FormulaC24H18ClN3O4
Molecular Weight447.88 g/mol
Exact Mass447.10
IUPAC Name[4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Oc1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C24H18ClN3O4/c25-19-7-3-1-5-17(19)23(30)26-15-9-11-16(12-10-15)32-22(29)14-13-21-27-20-8-4-2-6-18(20)24(31)28-21/h1-12H,13-14H2,(H,26,30)(H,27,28,31)
InChIKeyIJXDXEFXVKGNEB-UHFFFAOYSA-N
XLogP4.37
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-chlorobenzoyl)amino]phenyl] 3-phenoxypropanoate
CID 26682865
N-[4-(4-bromophenoxy)phenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135893495
1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809794
(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809791
N-(4-anilinophenyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258775
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 137306620
N-[2-(2-chlorophenoxy)phenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137284840
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782984
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831793
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568669
N-[4-[[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]methyl]phenyl]pyridine-4-carboxamide
CID 167947829
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135817011

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 137299587) is [4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is O=C(CCc1nc2ccccc2c(=O)[nH]1)Oc1ccc(NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is IJXDXEFXVKGNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4/c25-19-7-3-1-5-17(19)23(30)26-15-9-11-16(12-10-15)32-22(29)14-13-21-27-20-8-4-2-6-18(20)24(31)28-21/h1-12H,13-14H2,(H,26,30)(H,27,28,31).
What are the key properties of [4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 447.88 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 137299587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).