3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid

C20H19FO6 — CID 71652193

IUPAC3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid
SMILESCOc1ccc(CC(OC(=O)/C=C/c2ccccc2F)C(=O)O)cc1OC
InChIInChI=1S/C20H19FO6/c1-25-16-9-7-13(11-17(16)26-2)12-18(20(23)24)27-19(22)10-8-14-5-3-4-6-15(14)21/h3-11,18H,12H2,1-2H3,(H,23,24)/b10-8+
InChIKeyFEZMNPXILMKQSD-CSKARUKUSA-N
MW374.36 g/mol
LogP3.10
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid

3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid (PubChem CID 71652193) has the molecular formula C20H19FO6 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid
PubChem CID71652193
Molecular FormulaC20H19FO6
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid
SMILESCOc1ccc(CC(OC(=O)/C=C/c2ccccc2F)C(=O)O)cc1OC
InChIInChI=1S/C20H19FO6/c1-25-16-9-7-13(11-17(16)26-2)12-18(20(23)24)27-19(22)10-8-14-5-3-4-6-15(14)21/h3-11,18H,12H2,1-2H3,(H,23,24)/b10-8+
InChIKeyFEZMNPXILMKQSD-CSKARUKUSA-N
XLogP3.10
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid
CID 71699167
3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid
CID 71699165
2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 137477237
prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate
CID 71654357
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485551
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904241
prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
CID 71654195
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973848
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dimethoxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 53381003

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid (CID 71652193) is 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid is COc1ccc(CC(OC(=O)/C=C/c2ccccc2F)C(=O)O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid?
The InChIKey is FEZMNPXILMKQSD-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19FO6/c1-25-16-9-7-13(11-17(16)26-2)12-18(20(23)24)27-19(22)10-8-14-5-3-4-6-15(14)21/h3-11,18H,12H2,1-2H3,(H,23,24)/b10-8+.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid?
3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid has a molecular weight of 374.36 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 71652193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).