ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate

C29H31FN2O4 — CID 156583455

IUPACethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C29H31FN2O4/c1-4-6-7-15-32-25-13-11-22(29(33)35-5-2)17-24(25)31-28(32)21-12-14-26(27(18-21)34-3)36-19-20-9-8-10-23(30)16-20/h8-14,16-18H,4-7,15,19H2,1-3H3
InChIKeyUZLVHEAPDAGBKO-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.80
Rot. Bonds11

About ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate

ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate (PubChem CID 156583455) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate
PubChem CID156583455
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Nameethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C29H31FN2O4/c1-4-6-7-15-32-25-13-11-22(29(33)35-5-2)17-24(25)31-28(32)21-12-14-26(27(18-21)34-3)36-19-20-9-8-10-23(30)16-20/h8-14,16-18H,4-7,15,19H2,1-3H3
InChIKeyUZLVHEAPDAGBKO-UHFFFAOYSA-N
XLogP6.80
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate (CID 156583455) is ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate is CCCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate?
The InChIKey is UZLVHEAPDAGBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-4-6-7-15-32-25-13-11-22(29(33)35-5-2)17-24(25)31-28(32)21-12-14-26(27(18-21)34-3)36-19-20-9-8-10-23(30)16-20/h8-14,16-18H,4-7,15,19H2,1-3H3.
What are the key properties of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate?
ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-pentylbenzimidazole-5-carboxylate is sourced from PubChem (CID 156583455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).