6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide

C18H14ClNO3 — CID 100795001

IUPAC6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c1
InChIInChI=1S/C18H14ClNO3/c1-10-5-11(2)7-14(6-10)20-17(21)15-9-12-8-13(19)3-4-16(12)23-18(15)22/h3-9H,1-2H3,(H,20,21)
InChIKeyIUWJDYCSLVQUAO-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.32
Rot. Bonds2

About 6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide

6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 100795001) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
PubChem CID100795001
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c1
InChIInChI=1S/C18H14ClNO3/c1-10-5-11(2)7-14(6-10)20-17(21)15-9-12-8-13(19)3-4-16(12)23-18(15)22/h3-9H,1-2H3,(H,20,21)
InChIKeyIUWJDYCSLVQUAO-UHFFFAOYSA-N
XLogP4.32
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(3,4-dichlorophenyl)-2-oxochromene-3-carboxamide
CID 100795015
6-chloro-N-(2,3-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 2987293
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxochromene-3-carboxamide
CID 100795033
N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide
CID 100795022
methyl 3-[(6-chloro-2-oxochromene-3-carbonyl)amino]-4-methylbenzoate
CID 1246140
2,5-dichloro-N-(3,5-dimethylphenyl)benzamide
CID 965625
6-chloro-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 792586
N-(2,5-dichlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 1337843
6-chloro-N-(2,5-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 7223522
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
N-(2,6-dimethylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794377
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide (CID 100795001) is 6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c1.
What is the InChIKey of 6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is IUWJDYCSLVQUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-10-5-11(2)7-14(6-10)20-17(21)15-9-12-8-13(19)3-4-16(12)23-18(15)22/h3-9H,1-2H3,(H,20,21).
What are the key properties of 6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide?
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 327.77 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100795001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).