2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid

C22H26O4 — CID 139651443

IUPAC2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid
SMILESCCCCOc1ccc(OC(=Cc2cc(C)c(C)cc2C)C(=O)O)cc1
InChIInChI=1S/C22H26O4/c1-5-6-11-25-19-7-9-20(10-8-19)26-21(22(23)24)14-18-13-16(3)15(2)12-17(18)4/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,24)
InChIKeyMXZSPKKARZIWNB-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.30
Rot. Bonds8

About 2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid

2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid (PubChem CID 139651443) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid
PubChem CID139651443
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid
SMILESCCCCOc1ccc(OC(=Cc2cc(C)c(C)cc2C)C(=O)O)cc1
InChIInChI=1S/C22H26O4/c1-5-6-11-25-19-7-9-20(10-8-19)26-21(22(23)24)14-18-13-16(3)15(2)12-17(18)4/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,24)
InChIKeyMXZSPKKARZIWNB-UHFFFAOYSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
(Z)-3-(4-butoxyphenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83951937
3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid
CID 139651173
bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate
CID 132521285
acetic acid;butoxybenzene
CID 162338086
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
2-(4-methylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 139651340
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 121432751

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid?
The IUPAC name of 2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid (CID 139651443) is 2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid is CCCCOc1ccc(OC(=Cc2cc(C)c(C)cc2C)C(=O)O)cc1.
What is the InChIKey of 2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid?
The InChIKey is MXZSPKKARZIWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-5-6-11-25-19-7-9-20(10-8-19)26-21(22(23)24)14-18-13-16(3)15(2)12-17(18)4/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,24).
What are the key properties of 2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid?
2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid has a molecular weight of 354.45 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenoxy)-3-(2,4,5-trimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 139651443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).