ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate

C23H22ClFN2O2 — CID 14953065

IUPACethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=CC[C@@H]1c1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN2O2/c1-2-29-23(28)19-6-4-3-5-18(19)22-26-20-13-17(25)11-12-21(20)27(22)14-15-7-9-16(24)10-8-15/h3-4,7-13,18-19H,2,5-6,14H2,1H3/t18-,19+/m0/s1
InChIKeyQHMIRXNAHSLKPY-RBUKOAKNSA-N
MW412.89 g/mol
LogP5.49
Rot. Bonds5

About ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate

ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 14953065) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate
PubChem CID14953065
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Nameethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=CC[C@@H]1c1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClFN2O2/c1-2-29-23(28)19-6-4-3-5-18(19)22-26-20-13-17(25)11-12-21(20)27(22)14-15-7-9-16(24)10-8-15/h3-4,7-13,18-19H,2,5-6,14H2,1H3/t18-,19+/m0/s1
InChIKeyQHMIRXNAHSLKPY-RBUKOAKNSA-N
XLogP5.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.49
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 ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate (CID 14953065) is ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CC=CC[C@@H]1c1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is QHMIRXNAHSLKPY-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c1-2-29-23(28)19-6-4-3-5-18(19)22-26-20-13-17(25)11-12-21(20)27(22)14-15-7-9-16(24)10-8-15/h3-4,7-13,18-19H,2,5-6,14H2,1H3/t18-,19+/m0/s1.
What are the key properties of ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate?
ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 412.89 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 14953065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).