ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate

C20H18ClN3O3 — CID 135600088

IUPACethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc2c(c1)ncn2-c1ccc(Cl)cc1)=C(\C)O
InChIInChI=1S/C20H18ClN3O3/c1-3-27-20(26)17(13(2)25)11-22-15-6-9-19-18(10-15)23-12-24(19)16-7-4-14(21)5-8-16/h4-12,25H,3H2,1-2H3/b17-13+,22-11+
InChIKeyBZJSVJHDHCPFHE-LKLXMMMDSA-N
MW383.84 g/mol
LogP4.78
Rot. Bonds5

About ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate

ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 135600088) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate
PubChem CID135600088
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Nameethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc2c(c1)ncn2-c1ccc(Cl)cc1)=C(\C)O
InChIInChI=1S/C20H18ClN3O3/c1-3-27-20(26)17(13(2)25)11-22-15-6-9-19-18(10-15)23-12-24(19)16-7-4-14(21)5-8-16/h4-12,25H,3H2,1-2H3/b17-13+,22-11+
InChIKeyBZJSVJHDHCPFHE-LKLXMMMDSA-N
XLogP4.78
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate
CID 137153409
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
ethyl (E)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(quinolin-6-yliminomethyl)prop-2-enoate
CID 135464540
propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173452048
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid
CID 163692039
[4-(5-ethoxybenzimidazol-1-yl)phenyl]carbamic acid
CID 137375457
ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate
CID 67021635

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate (CID 135600088) is ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/c1ccc2c(c1)ncn2-c1ccc(Cl)cc1)=C(\C)O.
What is the InChIKey of ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is BZJSVJHDHCPFHE-LKLXMMMDSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-3-27-20(26)17(13(2)25)11-22-15-6-9-19-18(10-15)23-12-24(19)16-7-4-14(21)5-8-16/h4-12,25H,3H2,1-2H3/b17-13+,22-11+.
What are the key properties of ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate?
ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 383.84 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135600088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).