1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C24H24ClFN2O2 — CID 58324152

IUPAC1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESC=CCn1cnc2c(F)c(Cc3ccc(Cl)cc3C)c(C(=O)COCC3CC3)cc21
InChIInChI=1S/C24H24ClFN2O2/c1-3-8-28-14-27-24-21(28)11-19(22(29)13-30-12-16-4-5-16)20(23(24)26)10-17-6-7-18(25)9-15(17)2/h3,6-7,9,11,14,16H,1,4-5,8,10,12-13H2,2H3
InChIKeyMIMYLDKPBVYONQ-UHFFFAOYSA-N
MW426.92 g/mol
LogP5.52
Rot. Bonds9

About 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324152) has the molecular formula C24H24ClFN2O2 and a molecular weight of 426.92 g/mol. Its IUPAC name is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324152
Molecular FormulaC24H24ClFN2O2
Molecular Weight426.92 g/mol
Exact Mass426.15
IUPAC Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESC=CCn1cnc2c(F)c(Cc3ccc(Cl)cc3C)c(C(=O)COCC3CC3)cc21
InChIInChI=1S/C24H24ClFN2O2/c1-3-8-28-14-27-24-21(28)11-19(22(29)13-30-12-16-4-5-16)20(23(24)26)10-17-6-7-18(25)9-15(17)2/h3,6-7,9,11,14,16H,1,4-5,8,10,12-13H2,2H3
InChIKeyMIMYLDKPBVYONQ-UHFFFAOYSA-N
XLogP5.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.92
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324152) is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is C=CCn1cnc2c(F)c(Cc3ccc(Cl)cc3C)c(C(=O)COCC3CC3)cc21.
What is the InChIKey of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is MIMYLDKPBVYONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O2/c1-3-8-28-14-27-24-21(28)11-19(22(29)13-30-12-16-4-5-16)20(23(24)26)10-17-6-7-18(25)9-15(17)2/h3,6-7,9,11,14,16H,1,4-5,8,10,12-13H2,2H3.
What are the key properties of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 426.92 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-prop-2-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).