(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide

C22H26ClNO3 — CID 2071575

IUPAC(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C)cc1OCC
InChIInChI=1S/C22H26ClNO3/c1-4-6-13-27-20-11-8-17(14-21(20)26-5-2)9-12-22(25)24-19-15-18(23)10-7-16(19)3/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,25)/b12-9+
InChIKeyDIRIGQHPRCRBCV-FMIVXFBMSA-N
MW387.91 g/mol
LogP5.88
Rot. Bonds9

About (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide (PubChem CID 2071575) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
PubChem CID2071575
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C)cc1OCC
InChIInChI=1S/C22H26ClNO3/c1-4-6-13-27-20-11-8-17(14-21(20)26-5-2)9-12-22(25)24-19-15-18(23)10-7-16(19)3/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,25)/b12-9+
InChIKeyDIRIGQHPRCRBCV-FMIVXFBMSA-N
XLogP5.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 76878434
(E)-N-(4-chloro-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8780190
3-[3-(3-ethoxy-4-propoxyphenyl)prop-2-enoylamino]-N-ethyl-4-methylbenzamide
CID 55782534
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
(E)-N-(2-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732821
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
CID 60555858
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071627
N-(5-chloro-2-methylphenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 4565395
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide (CID 2071575) is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C)cc1OCC.
What is the InChIKey of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide?
The InChIKey is DIRIGQHPRCRBCV-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-4-6-13-27-20-11-8-17(14-21(20)26-5-2)9-12-22(25)24-19-15-18(23)10-7-16(19)3/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,25)/b12-9+.
What are the key properties of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide?
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide has a molecular weight of 387.91 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2071575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).