N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide

C26H18ClN3O3 — CID 169091744

IUPACN-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1cccc(Cl)c1)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C26H18ClN3O3/c27-20-6-3-4-17(12-20)15-30(21-10-8-18(9-11-21)23-14-28-16-29-23)25(31)22-13-19-5-1-2-7-24(19)33-26(22)32/h1-14,16H,15H2,(H,28,29)
InChIKeyAUWSLZCKLODSEL-UHFFFAOYSA-N
MW455.90 g/mol
LogP5.68
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide

N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 169091744) has the molecular formula C26H18ClN3O3 and a molecular weight of 455.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID169091744
Molecular FormulaC26H18ClN3O3
Molecular Weight455.90 g/mol
Exact Mass455.10
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1cccc(Cl)c1)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C26H18ClN3O3/c27-20-6-3-4-17(12-20)15-30(21-10-8-18(9-11-21)23-14-28-16-29-23)25(31)22-13-19-5-1-2-7-24(19)33-26(22)32/h1-14,16H,15H2,(H,28,29)
InChIKeyAUWSLZCKLODSEL-UHFFFAOYSA-N
XLogP5.68
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 55.68
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-[4-(methylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 175469924
N-[(3-chlorophenyl)methyl]-N-methyl-2-oxochromene-3-carboxamide
CID 18112537
N-(3-chlorophenyl)-2-oxo-N-(thiophen-2-ylmethyl)chromene-3-carboxamide
CID 17013155
2-(N-(2-oxochromene-3-carbonyl)anilino)acetic acid
CID 54511869
N-[(3-chlorophenyl)methyl]-2-(6-fluoro-2,3-dihydroxy-2,3-dihydroindol-1-yl)-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 169091771
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide
CID 166537943
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
N-methyl-N-(naphthalen-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 18115026
N-benzyl-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 1432995
2-oxo-N-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]chromene-3-carboxamide
CID 121037842
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 40983264

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide (CID 169091744) is N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(Cc1cccc(Cl)c1)c1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is AUWSLZCKLODSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3/c27-20-6-3-4-17(12-20)15-30(21-10-8-18(9-11-21)23-14-28-16-29-23)25(31)22-13-19-5-1-2-7-24(19)33-26(22)32/h1-14,16H,15H2,(H,28,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide?
N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 455.90 g/mol, XLogP of 5.68, 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-(1H-imidazol-5-yl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 169091744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).