(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide

C23H22ClNO4 — CID 34907243

IUPAC(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccco2)cc(Cl)c1OC
InChIInChI=1S/C23H22ClNO4/c1-27-21-14-18(13-20(24)23(21)28-2)10-11-22(26)25(16-19-9-6-12-29-19)15-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3/b11-10+
InChIKeyOTQYTHKYCJHKGC-ZHACJKMWSA-N
MW411.89 g/mol
LogP5.19
Rot. Bonds8

About (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide

(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 34907243) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID34907243
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccco2)cc(Cl)c1OC
InChIInChI=1S/C23H22ClNO4/c1-27-21-14-18(13-20(24)23(21)28-2)10-11-22(26)25(16-19-9-6-12-29-19)15-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3/b11-10+
InChIKeyOTQYTHKYCJHKGC-ZHACJKMWSA-N
XLogP5.19
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
(E)-N-benzyl-N-(furan-2-ylmethyl)-3-(4-methylphenyl)prop-2-enamide
CID 18830821
(E)-N-benzyl-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 18830823
(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 18830822
N-(furan-2-ylmethyl)-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 772554
(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34866601
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
3-chloro-N-(furan-2-ylmethyl)-4,5-dimethoxy-N-methylbenzamide
CID 27719528
N-benzyl-3-(2-fluorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 85492334
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966362
3-chloro-N-(furan-2-ylmethyl)-4,5-dimethoxy-N-[2-(2-methoxyanilino)-2-oxoethyl]benzamide
CID 4781645

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 34907243) is (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccco2)cc(Cl)c1OC.
What is the InChIKey of (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is OTQYTHKYCJHKGC-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-27-21-14-18(13-20(24)23(21)28-2)10-11-22(26)25(16-19-9-6-12-29-19)15-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3/b11-10+.
What are the key properties of (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 411.89 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 34907243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).