3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid

C18H18O4 — CID 139651173

IUPAC3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid
SMILESCOc1ccc(OC(=Cc2ccc(C)c(C)c2)C(=O)O)cc1
InChIInChI=1S/C18H18O4/c1-12-4-5-14(10-13(12)2)11-17(18(19)20)22-16-8-6-15(21-3)7-9-16/h4-11H,1-3H3,(H,19,20)
InChIKeyNVFAHMXDQCQLAG-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.82
Rot. Bonds5

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

3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid (PubChem CID 139651173) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid
PubChem CID139651173
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid
SMILESCOc1ccc(OC(=Cc2ccc(C)c(C)c2)C(=O)O)cc1
InChIInChI=1S/C18H18O4/c1-12-4-5-14(10-13(12)2)11-17(18(19)20)22-16-8-6-15(21-3)7-9-16/h4-11H,1-3H3,(H,19,20)
InChIKeyNVFAHMXDQCQLAG-UHFFFAOYSA-N
XLogP3.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(3,5-dimethoxyphenoxy)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 139651224
2-(3,5-dimethoxyphenoxy)-3-phenylprop-2-enoic acid
CID 139651308
4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,2-dimethylbenzene
CID 10999067
(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
CID 10339857
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
(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
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
2-(4-methylphenoxy)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 139651180
2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid
CID 139651443
(Z)-2-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950888
(4-methoxyphenyl) hydrogen carbonate
CID 19016633

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid (CID 139651173) is 3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid is COc1ccc(OC(=Cc2ccc(C)c(C)c2)C(=O)O)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid?
The InChIKey is NVFAHMXDQCQLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-4-5-14(10-13(12)2)11-17(18(19)20)22-16-8-6-15(21-3)7-9-16/h4-11H,1-3H3,(H,19,20).
What are the key properties of 3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid?
3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid is sourced from PubChem (CID 139651173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).