N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide

C18H14ClNO3 — CID 35141061

IUPACN-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide
SMILESCc1cc2oc(C(=O)NCc3ccccc3)cc(=O)c2cc1Cl
InChIInChI=1S/C18H14ClNO3/c1-11-7-16-13(8-14(11)19)15(21)9-17(23-16)18(22)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,20,22)
InChIKeyDXMHPAKISJQESZ-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.68
Rot. Bonds3

About N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide

N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide (PubChem CID 35141061) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide
PubChem CID35141061
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC NameN-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide
SMILESCc1cc2oc(C(=O)NCc3ccccc3)cc(=O)c2cc1Cl
InChIInChI=1S/C18H14ClNO3/c1-11-7-16-13(8-14(11)19)15(21)9-17(23-16)18(22)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,20,22)
InChIKeyDXMHPAKISJQESZ-UHFFFAOYSA-N
XLogP3.68
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)chromene-2-carboxamide
CID 4974370
6-chloro-7-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-oxochromene-2-carboxamide
CID 155942915
6-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide
CID 26834146
6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide
CID 35578842
6-chloro-7-methyl-4-oxo-N-[(2R)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide
CID 35578846
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 35575343
N-[[4-(dimethylamino)phenyl]methyl]-4-oxochromene-2-carboxamide
CID 17469485
6-chloro-7-methyl-N-[(2R)-2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 26835057
5-chloro-3,6-dimethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 852712
N-[(3-chlorophenyl)methyl]-7-methoxy-4-oxochromene-2-carboxamide
CID 51998294
N-[2-(4-tert-butylphenyl)-2-morpholin-4-ylethyl]-6-chloro-7-methyl-4-oxochromene-2-carboxamide
CID 45155229
6-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-7-methyl-4-oxochromene-2-carboxamide
CID 35574019

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide (CID 35141061) is N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide is Cc1cc2oc(C(=O)NCc3ccccc3)cc(=O)c2cc1Cl.
What is the InChIKey of N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide?
The InChIKey is DXMHPAKISJQESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-11-7-16-13(8-14(11)19)15(21)9-17(23-16)18(22)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,20,22).
What are the key properties of N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide?
N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide has a molecular weight of 327.77 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-7-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 35141061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).