methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

C32H32ClN3O3 — CID 146555283

IUPACmethyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1
InChIInChI=1S/C32H32ClN3O3/c1-35-21-34-29-19-25(14-15-30(29)35)24-12-13-26(28(33)18-24)20-36(32(38)23-8-4-3-5-9-23)27-10-6-7-22(17-27)11-16-31(37)39-2/h6-7,10-19,21,23H,3-5,8-9,20H2,1-2H3/b16-11+
InChIKeyOUYHCDGFJRLNGT-LFIBNONCSA-N
MW542.08 g/mol
LogP7.19
Rot. Bonds7

About methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 146555283) has the molecular formula C32H32ClN3O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
PubChem CID146555283
Molecular FormulaC32H32ClN3O3
Molecular Weight542.08 g/mol
Exact Mass541.21
IUPAC Namemethyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1
InChIInChI=1S/C32H32ClN3O3/c1-35-21-34-29-19-25(14-15-30(29)35)24-12-13-26(28(33)18-24)20-36(32(38)23-8-4-3-5-9-23)27-10-6-7-22(17-27)11-16-31(37)39-2/h6-7,10-19,21,23H,3-5,8-9,20H2,1-2H3/b16-11+
InChIKeyOUYHCDGFJRLNGT-LFIBNONCSA-N
XLogP7.19
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 146555283) is methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is OUYHCDGFJRLNGT-LFIBNONCSA-N. The full InChI is InChI=1S/C32H32ClN3O3/c1-35-21-34-29-19-25(14-15-30(29)35)24-12-13-26(28(33)18-24)20-36(32(38)23-8-4-3-5-9-23)27-10-6-7-22(17-27)11-16-31(37)39-2/h6-7,10-19,21,23H,3-5,8-9,20H2,1-2H3/b16-11+.
What are the key properties of methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 542.08 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 146555283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).