2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid

C25H21F2NO4 — CID 68838198

IUPAC2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCC1(c2ccc(F)c(F)c2)CN(c2ccccc2)C(=O)CO1
InChIInChI=1S/C25H21F2NO4/c26-21-11-10-18(14-22(21)27)25(13-12-17-6-4-5-9-20(17)24(30)31)16-28(23(29)15-32-25)19-7-2-1-3-8-19/h1-11,14H,12-13,15-16H2,(H,30,31)
InChIKeySWQBAEGCVPSYOZ-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.55
Rot. Bonds6

About 2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid

2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid (PubChem CID 68838198) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid
PubChem CID68838198
Molecular FormulaC25H21F2NO4
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCC1(c2ccc(F)c(F)c2)CN(c2ccccc2)C(=O)CO1
InChIInChI=1S/C25H21F2NO4/c26-21-11-10-18(14-22(21)27)25(13-12-17-6-4-5-9-20(17)24(30)31)16-28(23(29)15-32-25)19-7-2-1-3-8-19/h1-11,14H,12-13,15-16H2,(H,30,31)
InChIKeySWQBAEGCVPSYOZ-UHFFFAOYSA-N
XLogP4.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(2R)-2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 69344350
9-[(2-fluorophenyl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985914
8-[2-(2-fluorophenyl)acetyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999463
N-[1-[2-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide
CID 67013731
6-(3,4-dichlorophenyl)-6-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
CID 67012516
6-(3,4-dichlorophenyl)-6-[2-[4-(3-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
CID 68829209
4-phenyl-9-(3-phenylpropanoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986038
8-(2,4-difluorobenzoyl)-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999467
benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate
CID 22172546
4-(4-fluorophenyl)-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562454
9-[2-(2-methylphenyl)acetyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155999107
8-[2-(4-fluorophenyl)acetyl]-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999479

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid (CID 68838198) is 2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid is O=C(O)c1ccccc1CCC1(c2ccc(F)c(F)c2)CN(c2ccccc2)C(=O)CO1.
What is the InChIKey of 2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid?
The InChIKey is SWQBAEGCVPSYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO4/c26-21-11-10-18(14-22(21)27)25(13-12-17-6-4-5-9-20(17)24(30)31)16-28(23(29)15-32-25)19-7-2-1-3-8-19/h1-11,14H,12-13,15-16H2,(H,30,31).
What are the key properties of 2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid?
2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid has a molecular weight of 437.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 68838198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).