2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid

C30H32FNO6 — CID 19983080

IUPAC2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
SMILESCOc1cc(C(=O)C(=O)O)ccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H32FNO6/c1-37-27-20-21(28(33)29(34)35)8-13-26(27)38-19-5-16-32-17-14-24(15-18-32)30(36,22-6-3-2-4-7-22)23-9-11-25(31)12-10-23/h2-4,6-13,20,24,36H,5,14-19H2,1H3,(H,34,35)
InChIKeyAHCFPQGMEOTYGV-UHFFFAOYSA-N
MW521.59 g/mol
LogP4.52
Rot. Bonds11

About 2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid

2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid (PubChem CID 19983080) has the molecular formula C30H32FNO6 and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
PubChem CID19983080
Molecular FormulaC30H32FNO6
Molecular Weight521.59 g/mol
Exact Mass521.22
IUPAC Name2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
SMILESCOc1cc(C(=O)C(=O)O)ccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H32FNO6/c1-37-27-20-21(28(33)29(34)35)8-13-26(27)38-19-5-16-32-17-14-24(15-18-32)30(36,22-6-3-2-4-7-22)23-9-11-25(31)12-10-23/h2-4,6-13,20,24,36H,5,14-19H2,1H3,(H,34,35)
InChIKeyAHCFPQGMEOTYGV-UHFFFAOYSA-N
XLogP4.52
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate
CID 15020369
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
CID 14407099
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
CID 14407134
2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile
CID 14407150
4-[[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid
CID 155162933
4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid
CID 155162920
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
CID 51049667
2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile
CID 19983056
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid
CID 53300849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid (CID 19983080) is 2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid is COc1cc(C(=O)C(=O)O)ccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid?
The InChIKey is AHCFPQGMEOTYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO6/c1-37-27-20-21(28(33)29(34)35)8-13-26(27)38-19-5-16-32-17-14-24(15-18-32)30(36,22-6-3-2-4-7-22)23-9-11-25(31)12-10-23/h2-4,6-13,20,24,36H,5,14-19H2,1H3,(H,34,35).
What are the key properties of 2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid?
2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid has a molecular weight of 521.59 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid is sourced from PubChem (CID 19983080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).