3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid

C22H24O7 — CID 71699165

IUPAC3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid
SMILESCOc1ccc(C/C=C/C(=O)OC(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1
InChIInChI=1S/C22H24O7/c1-26-17-10-7-15(8-11-17)5-4-6-21(23)29-20(22(24)25)14-16-9-12-18(27-2)19(13-16)28-3/h4,6-13,20H,5,14H2,1-3H3,(H,24,25)/b6-4+
InChIKeyLQVYIBRNNFYYRH-GQCTYLIASA-N
MW400.43 g/mol
LogP3.05
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid

3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid (PubChem CID 71699165) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid
PubChem CID71699165
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid
SMILESCOc1ccc(C/C=C/C(=O)OC(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1
InChIInChI=1S/C22H24O7/c1-26-17-10-7-15(8-11-17)5-4-6-21(23)29-20(22(24)25)14-16-9-12-18(27-2)19(13-16)28-3/h4,6-13,20H,5,14H2,1-3H3,(H,24,25)/b6-4+
InChIKeyLQVYIBRNNFYYRH-GQCTYLIASA-N
XLogP3.05
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate
CID 71698903
3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid
CID 71652193
4-(4-methoxyphenyl)but-2-enoic acid
CID 57252854
(E)-4-(4-methoxyphenyl)but-2-enoic acid
CID 67215752
(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
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate
CID 71654357
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid (CID 71699165) is 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid is COc1ccc(C/C=C/C(=O)OC(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid?
The InChIKey is LQVYIBRNNFYYRH-GQCTYLIASA-N. The full InChI is InChI=1S/C22H24O7/c1-26-17-10-7-15(8-11-17)5-4-6-21(23)29-20(22(24)25)14-16-9-12-18(27-2)19(13-16)28-3/h4,6-13,20H,5,14H2,1-3H3,(H,24,25)/b6-4+.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid?
3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid has a molecular weight of 400.43 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid is sourced from PubChem (CID 71699165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).