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

C26H28ClFN2O2 — CID 58324310

IUPAC1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESC=CCCCn1cnc2c(F)c(Cc3ccc(Cl)cc3C)c(C(=O)COCC3CC3)cc21
InChIInChI=1S/C26H28ClFN2O2/c1-3-4-5-10-30-16-29-26-23(30)13-21(24(31)15-32-14-18-6-7-18)22(25(26)28)12-19-8-9-20(27)11-17(19)2/h3,8-9,11,13,16,18H,1,4-7,10,12,14-15H2,2H3
InChIKeyXTULPAUPFGKTMQ-UHFFFAOYSA-N
MW454.97 g/mol
LogP6.30
Rot. Bonds11

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

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324310) has the molecular formula C26H28ClFN2O2 and a molecular weight of 454.97 g/mol. Its IUPAC name is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324310
Molecular FormulaC26H28ClFN2O2
Molecular Weight454.97 g/mol
Exact Mass454.18
IUPAC Name1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESC=CCCCn1cnc2c(F)c(Cc3ccc(Cl)cc3C)c(C(=O)COCC3CC3)cc21
InChIInChI=1S/C26H28ClFN2O2/c1-3-4-5-10-30-16-29-26-23(30)13-21(24(31)15-32-14-18-6-7-18)22(25(26)28)12-19-8-9-20(27)11-17(19)2/h3,8-9,11,13,16,18H,1,4-7,10,12,14-15H2,2H3
InChIKeyXTULPAUPFGKTMQ-UHFFFAOYSA-N
XLogP6.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.97
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324310) is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is C=CCCCn1cnc2c(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-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is XTULPAUPFGKTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O2/c1-3-4-5-10-30-16-29-26-23(30)13-21(24(31)15-32-14-18-6-7-18)22(25(26)28)12-19-8-9-20(27)11-17(19)2/h3,8-9,11,13,16,18H,1,4-7,10,12,14-15H2,2H3.
What are the key properties of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 454.97 g/mol, XLogP of 6.30, 11 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-pent-4-enylbenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).