2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid

C19H22O4 — CID 87860321

IUPAC2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c(-c2ccccc2)c1CCC
InChIInChI=1S/C19H22O4/c1-3-8-13-14(9-4-2)17(20)18(21)16(19(22)23)15(13)12-10-6-5-7-11-12/h5-7,10-11,20-21H,3-4,8-9H2,1-2H3,(H,22,23)
InChIKeyOODXWRAFKIAFED-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.37
Rot. Bonds6

About 2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid

2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid (PubChem CID 87860321) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid
PubChem CID87860321
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c(-c2ccccc2)c1CCC
InChIInChI=1S/C19H22O4/c1-3-8-13-14(9-4-2)17(20)18(21)16(19(22)23)15(13)12-10-6-5-7-11-12/h5-7,10-11,20-21H,3-4,8-9H2,1-2H3,(H,22,23)
InChIKeyOODXWRAFKIAFED-UHFFFAOYSA-N
XLogP4.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Cannabidiolic acid
CID 160570
3-Hydroxy-2-naphthoic acid
CID 7104
Malabaricone C
CID 100313
Pamoic Acid
CID 8546
1,4-Dihydroxy-2-naphthoic acid
CID 671
1-Hydroxy-2-naphthoic acid
CID 6844
1-(2,4-Dihydroxyphenyl)-3-(2-((2E)-3,7-dimethyl-2,6-octadien-1-yl)-3,4-dihydroxyphenyl)-1-propanone
CID 6449829
Gossypol Acetic Acid
CID 227456
o-Thymotic acid
CID 11052
2-Hydroxy-1-naphthoic acid
CID 16790
Broussochalcone A
CID 6438825
3,5-Dihydroxy-2-naphthoic acid
CID 66637

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid?
The IUPAC name of 2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid (CID 87860321) is 2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid.
What is the SMILES notation for 2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid?
The canonical SMILES for 2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid is CCCc1c(O)c(O)c(C(=O)O)c(-c2ccccc2)c1CCC.
What is the InChIKey of 2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid?
The InChIKey is OODXWRAFKIAFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-3-8-13-14(9-4-2)17(20)18(21)16(19(22)23)15(13)12-10-6-5-7-11-12/h5-7,10-11,20-21H,3-4,8-9H2,1-2H3,(H,22,23).
What are the key properties of 2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid?
2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid has a molecular weight of 314.38 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid is sourced from PubChem (CID 87860321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).