2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid

C19H19NO4 — CID 57277820

IUPAC2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid
SMILESCC1CCN(c2ccc(C(=O)c3ccccc3C(=O)O)c(O)c2)C1
InChIInChI=1S/C19H19NO4/c1-12-8-9-20(11-12)13-6-7-16(17(21)10-13)18(22)14-4-2-3-5-15(14)19(23)24/h2-7,10,12,21H,8-9,11H2,1H3,(H,23,24)
InChIKeyZNHXOYHMQRBAKZ-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.17
Rot. Bonds4

About 2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid

2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid (PubChem CID 57277820) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid
PubChem CID57277820
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid
SMILESCC1CCN(c2ccc(C(=O)c3ccccc3C(=O)O)c(O)c2)C1
InChIInChI=1S/C19H19NO4/c1-12-8-9-20(11-12)13-6-7-16(17(21)10-13)18(22)14-4-2-3-5-15(14)19(23)24/h2-7,10,12,21H,8-9,11H2,1H3,(H,23,24)
InChIKeyZNHXOYHMQRBAKZ-UHFFFAOYSA-N
XLogP3.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-hydroxy-4-[(3-methylpiperidin-1-yl)amino]benzoyl]benzoic acid
CID 70253415
2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
CID 62945909
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
CID 118432216
2-(2-hydroxy-4-phenylbenzoyl)benzoic acid
CID 18006881
2-[4-(dimethylamino)-2-hydroxybenzoyl]benzoic acid
CID 655619
2-(3-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 102958633
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
2-iodo-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559405
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
1-[2-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 79600312
1-[4-(azetidin-1-yl)-2-hydroxyphenyl]ethanone
CID 130547309
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid?
The IUPAC name of 2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid (CID 57277820) is 2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid.
What is the SMILES notation for 2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid?
The canonical SMILES for 2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid is CC1CCN(c2ccc(C(=O)c3ccccc3C(=O)O)c(O)c2)C1.
What is the InChIKey of 2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid?
The InChIKey is ZNHXOYHMQRBAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-8-9-20(11-12)13-6-7-16(17(21)10-13)18(22)14-4-2-3-5-15(14)19(23)24/h2-7,10,12,21H,8-9,11H2,1H3,(H,23,24).
What are the key properties of 2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid?
2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid is sourced from PubChem (CID 57277820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).