3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide

C28H18N4O3 — CID 4038704

IUPAC3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
SMILESO=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C28H18N4O3/c33-27(29-21-13-14-24-25(17-21)31-32(30-24)22-10-2-1-3-11-22)20-9-6-8-18(15-20)23-16-19-7-4-5-12-26(19)35-28(23)34/h1-17H,(H,29,33)
InChIKeyCDIFGSGQXUKVMW-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.45
Rot. Bonds4

About 3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide

3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide (PubChem CID 4038704) has the molecular formula C28H18N4O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide.

Molecular Properties

Compound Name3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
PubChem CID4038704
Molecular FormulaC28H18N4O3
Molecular Weight458.48 g/mol
Exact Mass458.14
IUPAC Name3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
SMILESO=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C28H18N4O3/c33-27(29-21-13-14-24-25(17-21)31-32(30-24)22-10-2-1-3-11-22)20-9-6-8-18(15-20)23-16-19-7-4-5-12-26(19)35-28(23)34/h1-17H,(H,29,33)
InChIKeyCDIFGSGQXUKVMW-UHFFFAOYSA-N
XLogP5.45
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide
CID 2003866
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
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
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3364599
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-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3645617
N-(3-chloro-4-morpholin-4-ylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 1253836
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3996656
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3904320

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide?
The IUPAC name of 3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide (CID 4038704) is 3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide.
What is the SMILES notation for 3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide?
The canonical SMILES for 3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide is O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide?
The InChIKey is CDIFGSGQXUKVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O3/c33-27(29-21-13-14-24-25(17-21)31-32(30-24)22-10-2-1-3-11-22)20-9-6-8-18(15-20)23-16-19-7-4-5-12-26(19)35-28(23)34/h1-17H,(H,29,33).
What are the key properties of 3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide?
3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide has a molecular weight of 458.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide is sourced from PubChem (CID 4038704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).