(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide

C24H20ClN3O3 — CID 135734024

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C(=O)NCc2ccccc2)c2nc3ccccc3[nH]2)cc(Cl)c1O
InChIInChI=1S/C24H20ClN3O3/c1-31-21-13-16(12-18(25)22(21)29)11-17(23-27-19-9-5-6-10-20(19)28-23)24(30)26-14-15-7-3-2-4-8-15/h2-13,29H,14H2,1H3,(H,26,30)(H,27,28)/b17-11-
InChIKeyKPZDOUBLWRPWDE-BOPFTXTBSA-N
MW433.90 g/mol
LogP4.79
Rot. Bonds6

About (Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide

(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide (PubChem CID 135734024) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide
PubChem CID135734024
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C(=O)NCc2ccccc2)c2nc3ccccc3[nH]2)cc(Cl)c1O
InChIInChI=1S/C24H20ClN3O3/c1-31-21-13-16(12-18(25)22(21)29)11-17(23-27-19-9-5-6-10-20(19)28-23)24(30)26-14-15-7-3-2-4-8-15/h2-13,29H,14H2,1H3,(H,26,30)(H,27,28)/b17-11-
InChIKeyKPZDOUBLWRPWDE-BOPFTXTBSA-N
XLogP4.79
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
CID 91941964
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 3999698
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 3507291
(E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 135781270
2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide
CID 3941194
2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 135574152
(E)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 60583269
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
2-[(Z)-1-chloro-2-(3-chloro-5-ethoxy-4-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135612820
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
(E)-2-(1H-benzimidazol-2-yl)-3-(4-chloro-3-nitrophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 6223723
2-(1H-benzimidazol-2-yl)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 71967336

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide (CID 135734024) is (Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C(=O)NCc2ccccc2)c2nc3ccccc3[nH]2)cc(Cl)c1O.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide?
The InChIKey is KPZDOUBLWRPWDE-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-31-21-13-16(12-18(25)22(21)29)11-17(23-27-19-9-5-6-10-20(19)28-23)24(30)26-14-15-7-3-2-4-8-15/h2-13,29H,14H2,1H3,(H,26,30)(H,27,28)/b17-11-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide?
(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide has a molecular weight of 433.90 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135734024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).