4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane

C27H32O4 — CID 142932454

IUPAC4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane
SMILESCC.CCCOc1c(C)cc(-c2ccc(C(=O)O)c(Oc3ccc(C)cc3)c2)cc1C
InChIInChI=1S/C25H26O4.C2H6/c1-5-12-28-24-17(3)13-20(14-18(24)4)19-8-11-22(25(26)27)23(15-19)29-21-9-6-16(2)7-10-21;1-2/h6-11,13-15H,5,12H2,1-4H3,(H,26,27);1-2H3
InChIKeySTZLPDHZJPZQMI-UHFFFAOYSA-N
MW420.55 g/mol
LogP7.58
Rot. Bonds7

About 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane

4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane (PubChem CID 142932454) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane
PubChem CID142932454
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane
SMILESCC.CCCOc1c(C)cc(-c2ccc(C(=O)O)c(Oc3ccc(C)cc3)c2)cc1C
InChIInChI=1S/C25H26O4.C2H6/c1-5-12-28-24-17(3)13-20(14-18(24)4)19-8-11-22(25(26)27)23(15-19)29-21-9-6-16(2)7-10-21;1-2/h6-11,13-15H,5,12H2,1-4H3,(H,26,27);1-2H3
InChIKeySTZLPDHZJPZQMI-UHFFFAOYSA-N
XLogP7.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-4-(3-methyl-4-propoxyphenyl)benzoic acid
CID 71083072
4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid
CID 147938385
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-phenoxy-4-phenylbenzoic acid
CID 139966972
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
2-(4-methylphenyl)-5-propoxypyridine-4-carboxylic acid
CID 132588947
5-amino-2-(4-propoxyphenoxy)benzoic acid
CID 60987362
2-[4-(2-hydroxyethyl)phenoxy]-4-methylbenzoic acid
CID 107708690
2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid
CID 143190656
4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid
CID 143190659
2-(3-ethoxyphenoxy)-4-methylbenzoic acid
CID 62702429
1-[4-(3,5-dimethyl-4-propoxyphenyl)-2-[(4-ethylphenyl)methyl]phenyl]ethenol
CID 143190664

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane?
The IUPAC name of 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane (CID 142932454) is 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane.
What is the SMILES notation for 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane?
The canonical SMILES for 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane is CC.CCCOc1c(C)cc(-c2ccc(C(=O)O)c(Oc3ccc(C)cc3)c2)cc1C.
What is the InChIKey of 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane?
The InChIKey is STZLPDHZJPZQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4.C2H6/c1-5-12-28-24-17(3)13-20(14-18(24)4)19-8-11-22(25(26)27)23(15-19)29-21-9-6-16(2)7-10-21;1-2/h6-11,13-15H,5,12H2,1-4H3,(H,26,27);1-2H3.
What are the key properties of 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane?
4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane has a molecular weight of 420.55 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane is sourced from PubChem (CID 142932454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).