4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid

C20H22O6 — CID 141179122

IUPAC4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid
SMILESCC(C)Oc1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2)c1OC(C)C
InChIInChI=1S/C20H22O6/c1-11(2)25-17-15(13-5-7-14(8-6-13)19(21)22)9-10-16(20(23)24)18(17)26-12(3)4/h5-12H,1-4H3,(H,21,22)(H,23,24)
InChIKeyUMGOMBQCDQXTMO-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.32
Rot. Bonds7

About 4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid

4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid (PubChem CID 141179122) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid
PubChem CID141179122
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid
SMILESCC(C)Oc1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2)c1OC(C)C
InChIInChI=1S/C20H22O6/c1-11(2)25-17-15(13-5-7-14(8-6-13)19(21)22)9-10-16(20(23)24)18(17)26-12(3)4/h5-12H,1-4H3,(H,21,22)(H,23,24)
InChIKeyUMGOMBQCDQXTMO-UHFFFAOYSA-N
XLogP4.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid?
The IUPAC name of 4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid (CID 141179122) is 4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid.
What is the SMILES notation for 4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid?
The canonical SMILES for 4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid is CC(C)Oc1c(C(=O)O)ccc(-c2ccc(C(=O)O)cc2)c1OC(C)C.
What is the InChIKey of 4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid?
The InChIKey is UMGOMBQCDQXTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-11(2)25-17-15(13-5-7-14(8-6-13)19(21)22)9-10-16(20(23)24)18(17)26-12(3)4/h5-12H,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid?
4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid has a molecular weight of 358.39 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)-2,3-di(propan-2-yloxy)benzoic acid is sourced from PubChem (CID 141179122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).