N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide

C29H19ClN4O3 — CID 3365967

IUPACN-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc6ccccc6oc5=O)cc4)cc3n2)cc1Cl
InChIInChI=1S/C29H19ClN4O3/c1-17-6-12-22(16-24(17)30)34-32-25-13-11-21(15-26(25)33-34)31-28(35)19-9-7-18(8-10-19)23-14-20-4-2-3-5-27(20)37-29(23)36/h2-16H,1H3,(H,31,35)
InChIKeyHMNQQVCNYRVROY-UHFFFAOYSA-N
MW506.95 g/mol
LogP6.41
Rot. Bonds4

About N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide

N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide (PubChem CID 3365967) has the molecular formula C29H19ClN4O3 and a molecular weight of 506.95 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide
PubChem CID3365967
Molecular FormulaC29H19ClN4O3
Molecular Weight506.95 g/mol
Exact Mass506.11
IUPAC NameN-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc6ccccc6oc5=O)cc4)cc3n2)cc1Cl
InChIInChI=1S/C29H19ClN4O3/c1-17-6-12-22(16-24(17)30)34-32-25-13-11-21(15-26(25)33-34)31-28(35)19-9-7-18(8-10-19)23-14-20-4-2-3-5-27(20)37-29(23)36/h2-16H,1H3,(H,31,35)
InChIKeyHMNQQVCNYRVROY-UHFFFAOYSA-N
XLogP6.41
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.95
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 4038704
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide
CID 2003866
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
3-chloro-4-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 17219708
2-chloro-N-[3-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 4572798
3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109812
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
CID 4695361
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3356833
4-(2-oxochromen-3-yl)-N-(2,4,6-trimethylphenyl)benzamide
CID 3893067
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-(2-oxochromen-3-yl)benzamide
CID 3637039

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide (CID 3365967) is N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide is Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5cc6ccccc6oc5=O)cc4)cc3n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide?
The InChIKey is HMNQQVCNYRVROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN4O3/c1-17-6-12-22(16-24(17)30)34-32-25-13-11-21(15-26(25)33-34)31-28(35)19-9-7-18(8-10-19)23-14-20-4-2-3-5-27(20)37-29(23)36/h2-16H,1H3,(H,31,35).
What are the key properties of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide?
N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide has a molecular weight of 506.95 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 3365967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).