2-phenyl-3,4-di(propan-2-yl)benzoic acid

C19H22O2 — CID 70035645

IUPAC2-phenyl-3,4-di(propan-2-yl)benzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(-c2ccccc2)c1C(C)C
InChIInChI=1S/C19H22O2/c1-12(2)15-10-11-16(19(20)21)18(17(15)13(3)4)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,20,21)
InChIKeyCQGVEFZKBSMEGI-UHFFFAOYSA-N
MW282.38 g/mol
LogP5.30
Rot. Bonds4

About 2-phenyl-3,4-di(propan-2-yl)benzoic acid

2-phenyl-3,4-di(propan-2-yl)benzoic acid (PubChem CID 70035645) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-phenyl-3,4-di(propan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-phenyl-3,4-di(propan-2-yl)benzoic acid
PubChem CID70035645
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name2-phenyl-3,4-di(propan-2-yl)benzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(-c2ccccc2)c1C(C)C
InChIInChI=1S/C19H22O2/c1-12(2)15-10-11-16(19(20)21)18(17(15)13(3)4)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,20,21)
InChIKeyCQGVEFZKBSMEGI-UHFFFAOYSA-N
XLogP5.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3,4-di(propan-2-yl)benzoic acid?
The IUPAC name of 2-phenyl-3,4-di(propan-2-yl)benzoic acid (CID 70035645) is 2-phenyl-3,4-di(propan-2-yl)benzoic acid.
What is the SMILES notation for 2-phenyl-3,4-di(propan-2-yl)benzoic acid?
The canonical SMILES for 2-phenyl-3,4-di(propan-2-yl)benzoic acid is CC(C)c1ccc(C(=O)O)c(-c2ccccc2)c1C(C)C.
What is the InChIKey of 2-phenyl-3,4-di(propan-2-yl)benzoic acid?
The InChIKey is CQGVEFZKBSMEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-12(2)15-10-11-16(19(20)21)18(17(15)13(3)4)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,20,21).
What are the key properties of 2-phenyl-3,4-di(propan-2-yl)benzoic acid?
2-phenyl-3,4-di(propan-2-yl)benzoic acid has a molecular weight of 282.38 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3,4-di(propan-2-yl)benzoic acid is sourced from PubChem (CID 70035645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).