(E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C21H20ClNO4 — CID 90574858

IUPAC(E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC#CCOc2ccccc2Cl)cc1OC
InChIInChI=1S/C21H20ClNO4/c1-25-19-11-9-16(15-20(19)26-2)10-12-21(24)23-13-5-6-14-27-18-8-4-3-7-17(18)22/h3-4,7-12,15H,13-14H2,1-2H3,(H,23,24)/b12-10+
InChIKeyYZLLUSGMNXPWMC-ZRDIBKRKSA-N
MW385.85 g/mol
LogP3.57
Rot. Bonds7

About (E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 90574858) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID90574858
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC#CCOc2ccccc2Cl)cc1OC
InChIInChI=1S/C21H20ClNO4/c1-25-19-11-9-16(15-20(19)26-2)10-12-21(24)23-13-5-6-14-27-18-8-4-3-7-17(18)22/h3-4,7-12,15H,13-14H2,1-2H3,(H,23,24)/b12-10+
InChIKeyYZLLUSGMNXPWMC-ZRDIBKRKSA-N
XLogP3.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
N-[4-(2-methoxyphenoxy)but-2-ynyl]but-2-enamide
CID 91939404
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 19191846
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 90574858) is (E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC#CCOc2ccccc2Cl)cc1OC.
What is the InChIKey of (E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is YZLLUSGMNXPWMC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-25-19-11-9-16(15-20(19)26-2)10-12-21(24)23-13-5-6-14-27-18-8-4-3-7-17(18)22/h3-4,7-12,15H,13-14H2,1-2H3,(H,23,24)/b12-10+.
What are the key properties of (E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 385.85 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 90574858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).