ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate

C29H25N3O3 — CID 60583390

IUPACethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(OCc2cccc(C#N)c2)c1)c1nccn1Cc1ccccc1
InChIInChI=1S/C29H25N3O3/c1-2-34-29(33)27(28-31-14-15-32(28)20-22-8-4-3-5-9-22)18-23-10-7-13-26(17-23)35-21-25-12-6-11-24(16-25)19-30/h3-18H,2,20-21H2,1H3/b27-18+
InChIKeyACLJZEKTWWVIDK-OVVQPSECSA-N
MW463.54 g/mol
LogP5.49
Rot. Bonds9

About ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate

ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 60583390) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID60583390
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Nameethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(OCc2cccc(C#N)c2)c1)c1nccn1Cc1ccccc1
InChIInChI=1S/C29H25N3O3/c1-2-34-29(33)27(28-31-14-15-32(28)20-22-8-4-3-5-9-22)18-23-10-7-13-26(17-23)35-21-25-12-6-11-24(16-25)19-30/h3-18H,2,20-21H2,1H3/b27-18+
InChIKeyACLJZEKTWWVIDK-OVVQPSECSA-N
XLogP5.49
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate
CID 76870186
ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate
CID 60583250
ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 60523505
ethyl (Z)-3-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
CID 95172250
(E)-2-cyano-3-[3-[(3-cyanophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 52643295
3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 52643102
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 69009380
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate (CID 60583390) is ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate is CCOC(=O)/C(=C/c1cccc(OCc2cccc(C#N)c2)c1)c1nccn1Cc1ccccc1.
What is the InChIKey of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is ACLJZEKTWWVIDK-OVVQPSECSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-2-34-29(33)27(28-31-14-15-32(28)20-22-8-4-3-5-9-22)18-23-10-7-13-26(17-23)35-21-25-12-6-11-24(16-25)19-30/h3-18H,2,20-21H2,1H3/b27-18+.
What are the key properties of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate?
ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 463.54 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-[(3-cyanophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 60583390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).