5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid

C27H25NO5 — CID 53390433

IUPAC5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1O
InChIInChI=1S/C27H25NO5/c29-25-11-8-19(14-24(25)27(31)32)18-5-3-4-17(12-18)16-33-22-9-10-23-20(13-22)15-28(26(23)30)21-6-1-2-7-21/h3-5,8-14,21,29H,1-2,6-7,15-16H2,(H,31,32)
InChIKeyHLQQHKJXQSBRLN-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.23
Rot. Bonds6

About 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid

5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid (PubChem CID 53390433) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid
PubChem CID53390433
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1O
InChIInChI=1S/C27H25NO5/c29-25-11-8-19(14-24(25)27(31)32)18-5-3-4-17(12-18)16-33-22-9-10-23-20(13-22)15-28(26(23)30)21-6-1-2-7-21/h3-5,8-14,21,29H,1-2,6-7,15-16H2,(H,31,32)
InChIKeyHLQQHKJXQSBRLN-UHFFFAOYSA-N
XLogP5.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Hericerin
CID 102195678
[5-(3-Amino-propoxy)-1,3-dihydro-isoindol-2-yl]-(2,4-dihydroxy-5-isopropyl-phenyl)-methanone
CID 11955509
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955596
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955597
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 11955598
[5-[2-(Cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 11955813
5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-methoxybenzoic acid
CID 2451164
Hericenone B
CID 14482559
(2S)-2-amino-N-[[5-(1,3-dihydroisoindole-2-carbonyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155516535
(2,4-Dihydroxy-5-isopropylphenyl)[4-(2-dimethylaminoethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955513
(2,4-Dihydroxy-5-isopropyl-phenyl)-[4-(3-morpholin-4-yl-propoxy)-1,3-dihydro-isoindol-2-yl]methanone
CID 11955551
[5-(2-Aminoethoxy)-1,3-dihydro-2H-isoindol-2-yl][2,4-dihydroxy-5-(1-methylethyl)phenyl]methanone
CID 11955717

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid (CID 53390433) is 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1O.
What is the InChIKey of 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is HLQQHKJXQSBRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c29-25-11-8-19(14-24(25)27(31)32)18-5-3-4-17(12-18)16-33-22-9-10-23-20(13-22)15-28(26(23)30)21-6-1-2-7-21/h3-5,8-14,21,29H,1-2,6-7,15-16H2,(H,31,32).
What are the key properties of 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid?
5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 443.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 53390433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).