(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid

C18H16F2O4 — CID 110447040

IUPAC(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid
SMILESCOc1cc(/C(C)=C/C(=O)O)cc(-c2ccc(F)c(F)c2)c1OC
InChIInChI=1S/C18H16F2O4/c1-10(6-17(21)22)12-7-13(18(24-3)16(9-12)23-2)11-4-5-14(19)15(20)8-11/h4-9H,1-3H3,(H,21,22)/b10-6+
InChIKeyDUXAMQIHICNUDG-UXBLZVDNSA-N
MW334.32 g/mol
LogP4.14
Rot. Bonds5

About (E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid

(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid (PubChem CID 110447040) has the molecular formula C18H16F2O4 and a molecular weight of 334.32 g/mol. Its IUPAC name is (E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid
PubChem CID110447040
Molecular FormulaC18H16F2O4
Molecular Weight334.32 g/mol
Exact Mass334.10
IUPAC Name(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid
SMILESCOc1cc(/C(C)=C/C(=O)O)cc(-c2ccc(F)c(F)c2)c1OC
InChIInChI=1S/C18H16F2O4/c1-10(6-17(21)22)12-7-13(18(24-3)16(9-12)23-2)11-4-5-14(19)15(20)8-11/h4-9H,1-3H3,(H,21,22)/b10-6+
InChIKeyDUXAMQIHICNUDG-UXBLZVDNSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.14
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-(3,4-dimethoxy-5-pyridin-4-ylphenyl)but-2-enoic acid
CID 82544204
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
CID 110447315
(3,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 146006227
1-(3,4-difluorophenyl)-3,4-dimethoxy-2-methylbenzene
CID 174501596
(E)-3-[4-(2-methoxyphenyl)phenyl]but-2-enoic acid
CID 82092538
2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141327398
(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid
CID 82544129
(E)-3-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]but-2-enoic acid
CID 82543862
(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447088
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid (CID 110447040) is (E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid is COc1cc(/C(C)=C/C(=O)O)cc(-c2ccc(F)c(F)c2)c1OC.
What is the InChIKey of (E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid?
The InChIKey is DUXAMQIHICNUDG-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H16F2O4/c1-10(6-17(21)22)12-7-13(18(24-3)16(9-12)23-2)11-4-5-14(19)15(20)8-11/h4-9H,1-3H3,(H,21,22)/b10-6+.
What are the key properties of (E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid?
(E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid has a molecular weight of 334.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-difluorophenyl)-4,5-dimethoxyphenyl]but-2-enoic acid is sourced from PubChem (CID 110447040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).