2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid

C19H20O5 — CID 139651224

IUPAC2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid
SMILESCOc1cc(OC)cc(OC(=Cc2ccc(C)c(C)c2)C(=O)O)c1
InChIInChI=1S/C19H20O5/c1-12-5-6-14(7-13(12)2)8-18(19(20)21)24-17-10-15(22-3)9-16(11-17)23-4/h5-11H,1-4H3,(H,20,21)
InChIKeyHSPRVFLCBRNYRD-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.83
Rot. Bonds6

About 2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid

2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid (PubChem CID 139651224) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid
PubChem CID139651224
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid
SMILESCOc1cc(OC)cc(OC(=Cc2ccc(C)c(C)c2)C(=O)O)c1
InChIInChI=1S/C19H20O5/c1-12-5-6-14(7-13(12)2)8-18(19(20)21)24-17-10-15(22-3)9-16(11-17)23-4/h5-11H,1-4H3,(H,20,21)
InChIKeyHSPRVFLCBRNYRD-UHFFFAOYSA-N
XLogP3.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid
CID 139651173
2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid
CID 139651308
(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
CID 10339857
4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,2-dimethylbenzene
CID 10999067
2-(2,6-dimethoxyphenoxy)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 139651437
(Z)-2-(4-bromophenoxy)-3-(3,4-dichlorophenyl)prop-2-enoic acid
CID 132593294
2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 139651340
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
(E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal
CID 131473075
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 90405180
2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 139651180

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of 2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid (CID 139651224) is 2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid is COc1cc(OC)cc(OC(=Cc2ccc(C)c(C)c2)C(=O)O)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid?
The InChIKey is HSPRVFLCBRNYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-12-5-6-14(7-13(12)2)8-18(19(20)21)24-17-10-15(22-3)9-16(11-17)23-4/h5-11H,1-4H3,(H,20,21).
What are the key properties of 2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid?
2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid has a molecular weight of 328.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 139651224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).