7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one

C25H16Cl2N2O3 — CID 58156249

IUPAC7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(CC(=O)c3ccc4nc(-c5c(Cl)cccc5Cl)[nH]c4c3)ccc12
InChIInChI=1S/C25H16Cl2N2O3/c1-13-9-23(31)32-22-11-14(5-7-16(13)22)10-21(30)15-6-8-19-20(12-15)29-25(28-19)24-17(26)3-2-4-18(24)27/h2-9,11-12H,10H2,1H3,(H,28,29)
InChIKeyCSUXTKIOYRLBKE-UHFFFAOYSA-N
MW463.32 g/mol
LogP6.38
Rot. Bonds4

About 7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one

7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one (PubChem CID 58156249) has the molecular formula C25H16Cl2N2O3 and a molecular weight of 463.32 g/mol. Its IUPAC name is 7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one
PubChem CID58156249
Molecular FormulaC25H16Cl2N2O3
Molecular Weight463.32 g/mol
Exact Mass462.05
IUPAC Name7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(CC(=O)c3ccc4nc(-c5c(Cl)cccc5Cl)[nH]c4c3)ccc12
InChIInChI=1S/C25H16Cl2N2O3/c1-13-9-23(31)32-22-11-14(5-7-16(13)22)10-21(30)15-6-8-19-20(12-15)29-25(28-19)24-17(26)3-2-4-18(24)27/h2-9,11-12H,10H2,1H3,(H,28,29)
InChIKeyCSUXTKIOYRLBKE-UHFFFAOYSA-N
XLogP6.38
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 56.38
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

1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-(3,4-dimethylphenyl)ethanone
CID 58156251
1-[2-(2-chloro-6-methylphenyl)-3H-benzimidazol-5-yl]-2-(3,4-dimethylphenyl)ethanone
CID 58156387
2-(3-chlorophenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 58156336
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58156366
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-quinolin-6-ylethanone
CID 58156343
2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide
CID 161155663
ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate
CID 58156253
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 143659491
2-(3,4-dimethylphenyl)-1-[2-(2,3-dimethylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 58156357
2-(2,6-dichlorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 66965180
2-(2,6-dichlorophenyl)-6-prop-1-en-2-yl-1H-benzimidazole
CID 143659620
2-[4-[6-[2-(3,4-dimethylphenyl)acetyl]-1H-benzimidazol-2-yl]-3,5-dimethylphenoxy]acetic acid
CID 58156365

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one (CID 58156249) is 7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(CC(=O)c3ccc4nc(-c5c(Cl)cccc5Cl)[nH]c4c3)ccc12.
What is the InChIKey of 7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one?
The InChIKey is CSUXTKIOYRLBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N2O3/c1-13-9-23(31)32-22-11-14(5-7-16(13)22)10-21(30)15-6-8-19-20(12-15)29-25(28-19)24-17(26)3-2-4-18(24)27/h2-9,11-12H,10H2,1H3,(H,28,29).
What are the key properties of 7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one?
7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one has a molecular weight of 463.32 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one is sourced from PubChem (CID 58156249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).