2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one

C45H46Cl2F2O8 — CID 159993452

IUPAC2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one
SMILESCCC(C)(c1cc(F)c2c(c1)C(=O)OC2c1ccc(Cl)cc1)C1CCOCC1.CCC(O)(c1cc(F)c(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C23H24ClFO3.C22H22ClFO5/c1-3-23(2,15-8-10-27-11-9-15)16-12-18-20(19(25)13-16)21(28-22(18)26)14-4-6-17(24)7-5-14;1-2-22(28,14-7-9-29-10-8-14)15-11-17(21(26)27)19(18(24)12-15)20(25)13-3-5-16(23)6-4-13/h4-7,12-13,15,21H,3,8-11H2,1-2H3;3-6,11-12,14,28H,2,7-10H2,1H3,(H,26,27)
InChIKeyOHFYGWGNGNWKRW-UHFFFAOYSA-N
MW823.76 g/mol
LogP10.27
Rot. Bonds10

About 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one

2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one (PubChem CID 159993452) has the molecular formula C45H46Cl2F2O8 and a molecular weight of 823.76 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one
PubChem CID159993452
Molecular FormulaC45H46Cl2F2O8
Molecular Weight823.76 g/mol
Exact Mass822.25
IUPAC Name2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one
SMILESCCC(C)(c1cc(F)c2c(c1)C(=O)OC2c1ccc(Cl)cc1)C1CCOCC1.CCC(O)(c1cc(F)c(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C23H24ClFO3.C22H22ClFO5/c1-3-23(2,15-8-10-27-11-9-15)16-12-18-20(19(25)13-16)21(28-22(18)26)14-4-6-17(24)7-5-14;1-2-22(28,14-7-9-29-10-8-14)15-11-17(21(26)27)19(18(24)12-15)20(25)13-3-5-16(23)6-4-13/h4-7,12-13,15,21H,3,8-11H2,1-2H3;3-6,11-12,14,28H,2,7-10H2,1H3,(H,26,27)
InChIKeyOHFYGWGNGNWKRW-UHFFFAOYSA-N
XLogP10.27
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.76
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid
CID 142440794
2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 160869449
2-(4-chlorobenzoyl)-3-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid;ethyl (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]propanoate;ethyl (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoate
CID 161160384
2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid
CID 158246202
chlorobenzene;4-fluoro-3-hydroxy-6-(1-hydroxy-1-piperidin-4-ylpropyl)-2-[(5-methylpyrimidin-2-yl)methyl]-3H-isoindol-1-one;oxolane
CID 142440634
chlorobenzene;ethane;propyl (2S)-3-(4-chlorophenyl)-3-[7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate;tetramethyl-λ4-sulfane
CID 162739880
(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 170204220
2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenyl]acetic acid
CID 135281582
chlorobenzene;3-(4-chlorophenyl)-3-[7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 156800866
tert-butyl 2-[4-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindole-5-carbonyl]piperidin-1-yl]acetate;tert-butyl 2-[4-[1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]acetate;2-(4-chlorobenzoyl)-5-(cyclohexanecarbonyl)-3-fluorobenzoic acid;3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6-(cyclohexanecarbonyl)-4-fluoro-3-hydroxyisoindol-1-one;3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxy-6-(piperidine-4-carbonyl)isoindol-1-one;methane
CID 159621895
2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]benzoic acid;1-[[(1R)-1-(4-chlorophenyl)-2-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide;6-[[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 158386097
2-(4-chlorobenzoyl)-5-(cyclobutanecarbonyl)-3-fluorobenzoic acid
CID 135281640

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one (CID 159993452) is 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one is CCC(C)(c1cc(F)c2c(c1)C(=O)OC2c1ccc(Cl)cc1)C1CCOCC1.CCC(O)(c1cc(F)c(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1)C1CCOCC1.
What is the InChIKey of 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is OHFYGWGNGNWKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFO3.C22H22ClFO5/c1-3-23(2,15-8-10-27-11-9-15)16-12-18-20(19(25)13-16)21(28-22(18)26)14-4-6-17(24)7-5-14;1-2-22(28,14-7-9-29-10-8-14)15-11-17(21(26)27)19(18(24)12-15)20(25)13-3-5-16(23)6-4-13/h4-7,12-13,15,21H,3,8-11H2,1-2H3;3-6,11-12,14,28H,2,7-10H2,1H3,(H,26,27).
What are the key properties of 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one?
2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 823.76 g/mol, XLogP of 10.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 159993452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).