5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid

C21H19NO5 — CID 90803157

IUPAC5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(-n2c(O)c3c(c2O)CC(c2ccccc2)CC3)ccc1O
InChIInChI=1S/C21H19NO5/c23-18-9-7-14(11-17(18)21(26)27)22-19(24)15-8-6-13(10-16(15)20(22)25)12-4-2-1-3-5-12/h1-5,7,9,11,13,23-25H,6,8,10H2,(H,26,27)
InChIKeyNBFHPKIGOLOQIU-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.56
Rot. Bonds3

About 5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid

5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid (PubChem CID 90803157) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid
PubChem CID90803157
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(-n2c(O)c3c(c2O)CC(c2ccccc2)CC3)ccc1O
InChIInChI=1S/C21H19NO5/c23-18-9-7-14(11-17(18)21(26)27)22-19(24)15-8-6-13(10-16(15)20(22)25)12-4-2-1-3-5-12/h1-5,7,9,11,13,23-25H,6,8,10H2,(H,26,27)
InChIKeyNBFHPKIGOLOQIU-UHFFFAOYSA-N
XLogP3.56
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid?
The IUPAC name of 5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid (CID 90803157) is 5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid is O=C(O)c1cc(-n2c(O)c3c(c2O)CC(c2ccccc2)CC3)ccc1O.
What is the InChIKey of 5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid?
The InChIKey is NBFHPKIGOLOQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c23-18-9-7-14(11-17(18)21(26)27)22-19(24)15-8-6-13(10-16(15)20(22)25)12-4-2-1-3-5-12/h1-5,7,9,11,13,23-25H,6,8,10H2,(H,26,27).
What are the key properties of 5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid?
5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroxy-5-phenyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 90803157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).