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

C27H27FN2O4 — CID 156583445

IUPACethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate
SMILESCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C27H27FN2O4/c1-4-13-30-23-11-9-20(27(31)33-5-2)15-22(23)29-26(30)19-10-12-24(25(16-19)32-3)34-17-18-7-6-8-21(28)14-18/h6-12,14-16H,4-5,13,17H2,1-3H3
InChIKeyUMJPEFZEWVLMKI-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.02
Rot. Bonds9

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

ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate (PubChem CID 156583445) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate
PubChem CID156583445
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Nameethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate
SMILESCCCn1c(-c2ccc(OCc3cccc(F)c3)c(OC)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C27H27FN2O4/c1-4-13-30-23-11-9-20(27(31)33-5-2)15-22(23)29-26(30)19-10-12-24(25(16-19)32-3)34-17-18-7-6-8-21(28)14-18/h6-12,14-16H,4-5,13,17H2,1-3H3
InChIKeyUMJPEFZEWVLMKI-UHFFFAOYSA-N
XLogP6.02
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate (CID 156583445) is ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate is CCCn1c(-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-propylbenzimidazole-5-carboxylate?
The InChIKey is UMJPEFZEWVLMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-4-13-30-23-11-9-20(27(31)33-5-2)15-22(23)29-26(30)19-10-12-24(25(16-19)32-3)34-17-18-7-6-8-21(28)14-18/h6-12,14-16H,4-5,13,17H2,1-3H3.
What are the key properties of ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate?
ethyl 2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1-propylbenzimidazole-5-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 6.02, 9 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-propylbenzimidazole-5-carboxylate is sourced from PubChem (CID 156583445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).