N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide

C25H19ClN2O4 — CID 175469924

IUPACN-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
SMILESCNC(=O)c1ccc(N(Cc2cccc(Cl)c2)C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C25H19ClN2O4/c1-27-23(29)17-9-11-20(12-10-17)28(15-16-5-4-7-19(26)13-16)24(30)21-14-18-6-2-3-8-22(18)32-25(21)31/h2-14H,15H2,1H3,(H,27,29)
InChIKeyHTYQOQFJTGAOON-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.65
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide

N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 175469924) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID175469924
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
SMILESCNC(=O)c1ccc(N(Cc2cccc(Cl)c2)C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C25H19ClN2O4/c1-27-23(29)17-9-11-20(12-10-17)28(15-16-5-4-7-19(26)13-16)24(30)21-14-18-6-2-3-8-22(18)32-25(21)31/h2-14H,15H2,1H3,(H,27,29)
InChIKeyHTYQOQFJTGAOON-UHFFFAOYSA-N
XLogP4.65
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-methyl-2-oxochromene-3-carboxamide
CID 18112537
N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide
CID 169091744
N-(3-chlorophenyl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
CID 17013155
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
2-(N-(2-oxochromene-3-carbonyl)anilino)acetic acid
CID 54511869
[amino-(2-oxochromen-3-yl)methylidene]-[(4-chlorobenzoyl)amino]azanium
CID 4099001
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
N-methyl-N-(naphthalen-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 18115026
N',N'-dibenzyl-2-oxochromene-3-carbohydrazide
CID 9293863
N-[4-(benzylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 1253528
N-benzyl-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 1432995

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide (CID 175469924) is N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide is CNC(=O)c1ccc(N(Cc2cccc(Cl)c2)C(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is HTYQOQFJTGAOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-27-23(29)17-9-11-20(12-10-17)28(15-16-5-4-7-19(26)13-16)24(30)21-14-18-6-2-3-8-22(18)32-25(21)31/h2-14H,15H2,1H3,(H,27,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide?
N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 446.89 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 175469924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).