(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate

C20H18N2O4 — CID 174872426

IUPAC(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cncn2C(C)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O4/c1-14(15-6-4-3-5-7-15)22-13-21-12-18(22)20(24)26-17-10-8-16(9-11-17)19(23)25-2/h3-14H,1-2H3
InChIKeyOFYLHYDKXXKCNV-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.50
Rot. Bonds5

About (4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate

(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 174872426) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID174872426
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cncn2C(C)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O4/c1-14(15-6-4-3-5-7-15)22-13-21-12-18(22)20(24)26-17-10-8-16(9-11-17)19(23)25-2/h3-14H,1-2H3
InChIKeyOFYLHYDKXXKCNV-UHFFFAOYSA-N
XLogP3.50
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
[(2R)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657701
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219
(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174888037
methyl 4-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypiperidine-4-carboxylate
CID 71656500
[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325874
2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373647
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373628
methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate
CID 162187684
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate (CID 174872426) is (4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate is COC(=O)c1ccc(OC(=O)c2cncn2C(C)c2ccccc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is OFYLHYDKXXKCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-14(15-6-4-3-5-7-15)22-13-21-12-18(22)20(24)26-17-10-8-16(9-11-17)19(23)25-2/h3-14H,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 174872426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).