2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid

C26H28FNO6 — CID 170189303

IUPAC2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)/C=C/Oc1ccccc1-c1cc(CC2C(=O)CCCN2C(=O)O)ccc1F
InChIInChI=1S/C26H28FNO6/c1-26(2,3)34-24(30)12-14-33-23-9-5-4-7-18(23)19-15-17(10-11-20(19)27)16-21-22(29)8-6-13-28(21)25(31)32/h4-5,7,9-12,14-15,21H,6,8,13,16H2,1-3H3,(H,31,32)/b14-12+
InChIKeyXDTVAOLTDYWDEF-WYMLVPIESA-N
MW469.51 g/mol
LogP4.98
Rot. Bonds6

About 2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid

2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid (PubChem CID 170189303) has the molecular formula C26H28FNO6 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid
PubChem CID170189303
Molecular FormulaC26H28FNO6
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)/C=C/Oc1ccccc1-c1cc(CC2C(=O)CCCN2C(=O)O)ccc1F
InChIInChI=1S/C26H28FNO6/c1-26(2,3)34-24(30)12-14-33-23-9-5-4-7-18(23)19-15-17(10-11-20(19)27)16-21-22(29)8-6-13-28(21)25(31)32/h4-5,7,9-12,14-15,21H,6,8,13,16H2,1-3H3,(H,31,32)/b14-12+
InChIKeyXDTVAOLTDYWDEF-WYMLVPIESA-N
XLogP4.98
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylic acid
CID 154960197
tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate
CID 165393577
tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21064790
tert-butyl N-[(2R)-4-[(2R)-2-benzyl-4-methyl-3-oxo-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 69290243
tert-butyl (E)-3-[4-(2-hydroxyethyl)phenoxy]prop-2-enoate
CID 46841629
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate
CID 172551955
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
CID 162488319
(2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid
CID 10814217
tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate
CID 23145792

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid?
The IUPAC name of 2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid (CID 170189303) is 2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid.
What is the SMILES notation for 2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid?
The canonical SMILES for 2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid is CC(C)(C)OC(=O)/C=C/Oc1ccccc1-c1cc(CC2C(=O)CCCN2C(=O)O)ccc1F.
What is the InChIKey of 2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid?
The InChIKey is XDTVAOLTDYWDEF-WYMLVPIESA-N. The full InChI is InChI=1S/C26H28FNO6/c1-26(2,3)34-24(30)12-14-33-23-9-5-4-7-18(23)19-15-17(10-11-20(19)27)16-21-22(29)8-6-13-28(21)25(31)32/h4-5,7,9-12,14-15,21H,6,8,13,16H2,1-3H3,(H,31,32)/b14-12+.
What are the key properties of 2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid?
2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid has a molecular weight of 469.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]phenyl]phenyl]methyl]-3-oxopiperidine-1-carboxylic acid is sourced from PubChem (CID 170189303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).