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

C20H21ClFNO3 — CID 26886374

IUPAC(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(F)cc2C)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H21ClFNO3/c1-12(2)26-20-16(21)10-14(11-18(20)25-4)5-8-19(24)23-17-7-6-15(22)9-13(17)3/h5-12H,1-4H3,(H,23,24)/b8-5+
InChIKeyKHHWTQIHLACGAU-VMPITWQZSA-N
MW377.84 g/mol
LogP5.24
Rot. Bonds6

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

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide (PubChem CID 26886374) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
PubChem CID26886374
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(F)cc2C)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H21ClFNO3/c1-12(2)26-20-16(21)10-14(11-18(20)25-4)5-8-19(24)23-17-7-6-15(22)9-13(17)3/h5-12H,1-4H3,(H,23,24)/b8-5+
InChIKeyKHHWTQIHLACGAU-VMPITWQZSA-N
XLogP5.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-difluorophenyl)prop-2-enamide
CID 26359994
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 26709773
(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 24673578
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 9097467
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide
CID 74513680
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methyl-4-propoxyphenyl)prop-2-enamide
CID 60540737
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9396854
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(3-chloro-2-fluorophenyl)prop-2-enamide
CID 9146394
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42982723
N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 46540200

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide (CID 26886374) is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(F)cc2C)cc(Cl)c1OC(C)C.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
The InChIKey is KHHWTQIHLACGAU-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-12(2)26-20-16(21)10-14(11-18(20)25-4)5-8-19(24)23-17-7-6-15(22)9-13(17)3/h5-12H,1-4H3,(H,23,24)/b8-5+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide has a molecular weight of 377.84 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 26886374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).