3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide

C21H24ClNO4 — CID 91941768

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)Nc2cc(CO)c(C)cc2C)cc1OC
InChIInChI=1S/C21H24ClNO4/c1-5-27-21-17(22)9-15(10-19(21)26-4)6-7-20(25)23-18-11-16(12-24)13(2)8-14(18)3/h6-11,24H,5,12H2,1-4H3,(H,23,25)
InChIKeyZJWLXGBCCSIVNO-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.51
Rot. Bonds7

About 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide (PubChem CID 91941768) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide
PubChem CID91941768
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)Nc2cc(CO)c(C)cc2C)cc1OC
InChIInChI=1S/C21H24ClNO4/c1-5-27-21-17(22)9-15(10-19(21)26-4)6-7-20(25)23-18-11-16(12-24)13(2)8-14(18)3/h6-11,24H,5,12H2,1-4H3,(H,23,25)
InChIKeyZJWLXGBCCSIVNO-UHFFFAOYSA-N
XLogP4.51
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 8714301
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26712822
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methyl-4-propoxyphenyl)prop-2-enamide
CID 60540737
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(dimethylamino)-2-methylphenyl]prop-2-enamide
CID 55709564
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9396854

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide (CID 91941768) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide is CCOc1c(Cl)cc(C=CC(=O)Nc2cc(CO)c(C)cc2C)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide?
The InChIKey is ZJWLXGBCCSIVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-5-27-21-17(22)9-15(10-19(21)26-4)6-7-20(25)23-18-11-16(12-24)13(2)8-14(18)3/h6-11,24H,5,12H2,1-4H3,(H,23,25).
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide has a molecular weight of 389.88 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[5-(hydroxymethyl)-2,4-dimethylphenyl]prop-2-enamide is sourced from PubChem (CID 91941768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).