ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate

C20H22N2O2 — CID 91163967

IUPACethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(-n2c(CC)nc3ccccc32)cc1
InChIInChI=1S/C20H22N2O2/c1-4-19-21-17-8-6-7-9-18(17)22(19)16-12-10-15(11-13-16)14(3)20(23)24-5-2/h6-14H,4-5H2,1-3H3
InChIKeyVSSLYSQDUYGFCZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.25
Rot. Bonds5

About ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate

ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate (PubChem CID 91163967) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate
PubChem CID91163967
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nameethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(-n2c(CC)nc3ccccc32)cc1
InChIInChI=1S/C20H22N2O2/c1-4-19-21-17-8-6-7-9-18(17)22(19)16-12-10-15(11-13-16)14(3)20(23)24-5-2/h6-14H,4-5H2,1-3H3
InChIKeyVSSLYSQDUYGFCZ-UHFFFAOYSA-N
XLogP4.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-(2-ethylbenzimidazol-1-yl)propanamide
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N-(1-hydroxypropan-2-yl)-N-methyl-3-(1-phenylbenzimidazol-2-yl)propanamide
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2-(1-phenylbenzimidazol-2-yl)acetic acid
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CID 119913764

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate?
The IUPAC name of ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate (CID 91163967) is ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate is CCOC(=O)C(C)c1ccc(-n2c(CC)nc3ccccc32)cc1.
What is the InChIKey of ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate?
The InChIKey is VSSLYSQDUYGFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-4-19-21-17-8-6-7-9-18(17)22(19)16-12-10-15(11-13-16)14(3)20(23)24-5-2/h6-14H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate?
ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate has a molecular weight of 322.41 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate is sourced from PubChem (CID 91163967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).