(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C22H25ClN2O4 — CID 24673578

IUPAC(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(NC(C)=O)c2C)cc(Cl)c1OC(C)C
InChIInChI=1S/C22H25ClN2O4/c1-13(2)29-22-17(23)11-16(12-20(22)28-5)9-10-21(27)25-19-8-6-7-18(14(19)3)24-15(4)26/h6-13H,1-5H3,(H,24,26)(H,25,27)/b10-9+
InChIKeyGYIHLJWLEYHFHN-MDZDMXLPSA-N
MW416.91 g/mol
LogP5.05
Rot. Bonds7

About (E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 24673578) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is (E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID24673578
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(NC(C)=O)c2C)cc(Cl)c1OC(C)C
InChIInChI=1S/C22H25ClN2O4/c1-13(2)29-22-17(23)11-16(12-20(22)28-5)9-10-21(27)25-19-8-6-7-18(14(19)3)24-15(4)26/h6-13H,1-5H3,(H,24,26)(H,25,27)/b10-9+
InChIKeyGYIHLJWLEYHFHN-MDZDMXLPSA-N
XLogP5.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.05
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-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 26709773
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 26886374
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2,4-difluorophenyl)prop-2-enamide
CID 26359994
2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide
CID 74513680
N-(2,3-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 76859978
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(3-chloro-2-fluorophenyl)prop-2-enamide
CID 9146394
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357
N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 46568454
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24673568
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42982723

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 24673578) is (E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cccc(NC(C)=O)c2C)cc(Cl)c1OC(C)C.
What is the InChIKey of (E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is GYIHLJWLEYHFHN-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-13(2)29-22-17(23)11-16(12-20(22)28-5)9-10-21(27)25-19-8-6-7-18(14(19)3)24-15(4)26/h6-13H,1-5H3,(H,24,26)(H,25,27)/b10-9+.
What are the key properties of (E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 416.91 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 24673578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).