N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide

C17H12ClNO3 — CID 747849

IUPACN-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C17H12ClNO3/c1-10-2-4-11(5-3-10)16(20)19-14-9-12-8-13(18)6-7-15(12)22-17(14)21/h2-9H,1H3,(H,19,20)
InChIKeyYYPQQEGJAIJFJU-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.01
Rot. Bonds2

About N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide

N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide (PubChem CID 747849) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide
PubChem CID747849
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC NameN-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C17H12ClNO3/c1-10-2-4-11(5-3-10)16(20)19-14-9-12-8-13(18)6-7-15(12)22-17(14)21/h2-9H,1H3,(H,19,20)
InChIKeyYYPQQEGJAIJFJU-UHFFFAOYSA-N
XLogP4.01
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide?
The IUPAC name of N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide (CID 747849) is N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide.
What is the SMILES notation for N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide?
The canonical SMILES for N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc3cc(Cl)ccc3oc2=O)cc1.
What is the InChIKey of N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide?
The InChIKey is YYPQQEGJAIJFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-10-2-4-11(5-3-10)16(20)19-14-9-12-8-13(18)6-7-15(12)22-17(14)21/h2-9H,1H3,(H,19,20).
What are the key properties of N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide?
N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide has a molecular weight of 313.74 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-oxochromen-3-yl)-4-methylbenzamide is sourced from PubChem (CID 747849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).