4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid

C60H70O17 — CID 160533679

IUPAC4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid
SMILESCC(C)Oc1c(C(C)C)cc(C(=O)O)cc1C(C)C.CC(C)c1cc(C(=O)O)cc(C(C)C)c1O.CC(C)c1cc(C(=O)O)ccc1O.O=C(O)c1ccc(O)cc1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H24O3.C14H10O5.C13H18O3.C10H12O3.C7H6O3/c1-9(2)13-7-12(16(17)18)8-14(10(3)4)15(13)19-11(5)6;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14;1-6(2)8-5-7(10(12)13)3-4-9(8)11;8-6-3-1-5(2-4-6)7(9)10/h7-11H,1-6H3,(H,17,18);1-8H,(H,15,16)(H,17,18);5-8,14H,1-4H3,(H,15,16);3-6,11H,1-2H3,(H,12,13);1-4,8H,(H,9,10)
InChIKeyQVWMQBAIXRIXIJ-UHFFFAOYSA-N
MW1063.20 g/mol
LogP13.94
Rot. Bonds15

About 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid

4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid (PubChem CID 160533679) has the molecular formula C60H70O17 and a molecular weight of 1063.20 g/mol. Its IUPAC name is 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid
PubChem CID160533679
Molecular FormulaC60H70O17
Molecular Weight1063.20 g/mol
Exact Mass1062.46
IUPAC Name4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid
SMILESCC(C)Oc1c(C(C)C)cc(C(=O)O)cc1C(C)C.CC(C)c1cc(C(=O)O)cc(C(C)C)c1O.CC(C)c1cc(C(=O)O)ccc1O.O=C(O)c1ccc(O)cc1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H24O3.C14H10O5.C13H18O3.C10H12O3.C7H6O3/c1-9(2)13-7-12(16(17)18)8-14(10(3)4)15(13)19-11(5)6;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14;1-6(2)8-5-7(10(12)13)3-4-9(8)11;8-6-3-1-5(2-4-6)7(9)10/h7-11H,1-6H3,(H,17,18);1-8H,(H,15,16)(H,17,18);5-8,14H,1-4H3,(H,15,16);3-6,11H,1-2H3,(H,12,13);1-4,8H,(H,9,10)
InChIKeyQVWMQBAIXRIXIJ-UHFFFAOYSA-N
XLogP13.94
TPSA302.95 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001063.20
LogP ≤ 513.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid 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

4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid
CID 159385811
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
6-hydroxy-8-propan-2-ylnaphthalene-2-carboxylic acid
CID 156581500
2-(4-propan-2-yloxyphenoxy)terephthalic acid
CID 19865536
4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 69010331
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
4-hydroxy(11C)benzoic acid
CID 11275035
N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-3-phenoxybenzamide
CID 142200753
4-(4-acetylphenoxy)benzoic acid
CID 60723234
3-fluoro-4-(4-hydroxyphenoxy)benzoic acid
CID 165360541
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid?
The IUPAC name of 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid (CID 160533679) is 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid?
The canonical SMILES for 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid is CC(C)Oc1c(C(C)C)cc(C(=O)O)cc1C(C)C.CC(C)c1cc(C(=O)O)cc(C(C)C)c1O.CC(C)c1cc(C(=O)O)ccc1O.O=C(O)c1ccc(O)cc1.O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid?
The InChIKey is QVWMQBAIXRIXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3.C14H10O5.C13H18O3.C10H12O3.C7H6O3/c1-9(2)13-7-12(16(17)18)8-14(10(3)4)15(13)19-11(5)6;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18;1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14;1-6(2)8-5-7(10(12)13)3-4-9(8)11;8-6-3-1-5(2-4-6)7(9)10/h7-11H,1-6H3,(H,17,18);1-8H,(H,15,16)(H,17,18);5-8,14H,1-4H3,(H,15,16);3-6,11H,1-2H3,(H,12,13);1-4,8H,(H,9,10).
What are the key properties of 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid?
4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid has a molecular weight of 1063.20 g/mol, XLogP of 13.94, 15 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenoxy)benzoic acid;3,5-di(propan-2-yl)-4-propan-2-yloxybenzoic acid;4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;4-hydroxy-3-propan-2-ylbenzoic acid is sourced from PubChem (CID 160533679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).