4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid

C25H29NO6 — CID 22115984

IUPAC4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CC(=O)N(c3ccc(OCC4(O)CCCCC4)cc3)C2)cc1
InChIInChI=1S/C25H29NO6/c27-23-14-18(16-31-21-8-4-19(5-9-21)24(28)29)15-26(23)20-6-10-22(11-7-20)32-17-25(30)12-2-1-3-13-25/h4-11,18,30H,1-3,12-17H2,(H,28,29)
InChIKeyZFQAGRZOMRTELR-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.89
Rot. Bonds8

About 4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid

4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid (PubChem CID 22115984) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
PubChem CID22115984
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CC(=O)N(c3ccc(OCC4(O)CCCCC4)cc3)C2)cc1
InChIInChI=1S/C25H29NO6/c27-23-14-18(16-31-21-8-4-19(5-9-21)24(28)29)15-26(23)20-6-10-22(11-7-20)32-17-25(30)12-2-1-3-13-25/h4-11,18,30H,1-3,12-17H2,(H,28,29)
InChIKeyZFQAGRZOMRTELR-UHFFFAOYSA-N
XLogP3.89
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
CID 10045310
4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
CID 22115905
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
methyl 4-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 11724977
methyl 4-[[1-[4-(2,2-dimethylpropanoylamino)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 19879283
4-ethoxy-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918523
3-cyclopentyl-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 16918501
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]naphthalene-2-carboxylic acid
CID 168661200
4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703419
5-oxo-1-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54792469
4-(aminomethyl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-one
CID 112514915
methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 139643143

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid (CID 22115984) is 4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCC2CC(=O)N(c3ccc(OCC4(O)CCCCC4)cc3)C2)cc1.
What is the InChIKey of 4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
The InChIKey is ZFQAGRZOMRTELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c27-23-14-18(16-31-21-8-4-19(5-9-21)24(28)29)15-26(23)20-6-10-22(11-7-20)32-17-25(30)12-2-1-3-13-25/h4-11,18,30H,1-3,12-17H2,(H,28,29).
What are the key properties of 4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid has a molecular weight of 439.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 22115984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).