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

C29H20N4O4 — CID 2003866

IUPACN-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)cc3n2)cc1
InChIInChI=1S/C29H20N4O4/c1-36-23-12-10-22(11-13-23)33-31-25-14-9-21(17-26(25)32-33)30-28(34)20-7-4-6-18(15-20)24-16-19-5-2-3-8-27(19)37-29(24)35/h2-17H,1H3,(H,30,34)
InChIKeyBGEMOQOXDGTKOP-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.45
Rot. Bonds5

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

N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 2003866) has the molecular formula C29H20N4O4 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID2003866
Molecular FormulaC29H20N4O4
Molecular Weight488.50 g/mol
Exact Mass488.15
IUPAC NameN-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)cc3n2)cc1
InChIInChI=1S/C29H20N4O4/c1-36-23-12-10-22(11-13-23)33-31-25-14-9-21(17-26(25)32-33)30-28(34)20-7-4-6-18(15-20)24-16-19-5-2-3-8-27(19)37-29(24)35/h2-17H,1H3,(H,30,34)
InChIKeyBGEMOQOXDGTKOP-UHFFFAOYSA-N
XLogP5.45
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(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

3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 4038704
N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide
CID 3365967
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3364599
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3645617
2-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 1493062
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
CID 28675598
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide (CID 2003866) is N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide is COc1ccc(-n2nc3ccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is BGEMOQOXDGTKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O4/c1-36-23-12-10-22(11-13-23)33-31-25-14-9-21(17-26(25)32-33)30-28(34)20-7-4-6-18(15-20)24-16-19-5-2-3-8-27(19)37-29(24)35/h2-17H,1H3,(H,30,34).
What are the key properties of N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide?
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 488.50 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 2003866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).