(E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide

C18H15F2NO4 — CID 9044800

IUPAC(E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide
SMILESCOc1cc(NC(=O)/C=C/C(=O)c2ccc(F)c(F)c2)cc(OC)c1
InChIInChI=1S/C18H15F2NO4/c1-24-13-8-12(9-14(10-13)25-2)21-18(23)6-5-17(22)11-3-4-15(19)16(20)7-11/h3-10H,1-2H3,(H,21,23)/b6-5+
InChIKeyXMMUPWSDTQXVNI-AATRIKPKSA-N
MW347.32 g/mol
LogP3.36
Rot. Bonds6

About (E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide

(E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide (PubChem CID 9044800) has the molecular formula C18H15F2NO4 and a molecular weight of 347.32 g/mol. Its IUPAC name is (E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide
PubChem CID9044800
Molecular FormulaC18H15F2NO4
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name(E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide
SMILESCOc1cc(NC(=O)/C=C/C(=O)c2ccc(F)c(F)c2)cc(OC)c1
InChIInChI=1S/C18H15F2NO4/c1-24-13-8-12(9-14(10-13)25-2)21-18(23)6-5-17(22)11-3-4-15(19)16(20)7-11/h3-10H,1-2H3,(H,21,23)/b6-5+
InChIKeyXMMUPWSDTQXVNI-AATRIKPKSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(difluoromethoxy)phenyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
CID 9046548
(E)-4-(3,4-difluorophenyl)-4-oxo-N-(4-propan-2-ylphenyl)but-2-enamide
CID 9044559
4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 4102199
(E)-N-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 897806
3-bromo-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide
CID 103706313
(E)-N-(2,5-difluorophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 17419491
(E)-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 874970
3-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)propanamide
CID 39089275
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238
N-(3,5-dimethoxyphenyl)-2,5-difluorobenzamide
CID 17400602
(E)-N-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 9096903
(E)-N-(3,5-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 9192243

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide (CID 9044800) is (E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide is COc1cc(NC(=O)/C=C/C(=O)c2ccc(F)c(F)c2)cc(OC)c1.
What is the InChIKey of (E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide?
The InChIKey is XMMUPWSDTQXVNI-AATRIKPKSA-N. The full InChI is InChI=1S/C18H15F2NO4/c1-24-13-8-12(9-14(10-13)25-2)21-18(23)6-5-17(22)11-3-4-15(19)16(20)7-11/h3-10H,1-2H3,(H,21,23)/b6-5+.
What are the key properties of (E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide?
(E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide has a molecular weight of 347.32 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 9044800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).