(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one

C30H29ClF2N2O4 — CID 158815890

IUPAC(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one
SMILESO=C1CCCN1CCCCC[C@@H]1OC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C30H29ClF2N2O4/c31-21-7-11-25(12-8-21)38-26-13-9-24(10-14-26)35-29(20-17-22(32)19-23(33)18-20)27(39-30(35)37)5-2-1-3-15-34-16-4-6-28(34)36/h7-14,17-19,27,29H,1-6,15-16H2/t27-,29-/m0/s1
InChIKeyIVGLCBWHHTZHST-YTMVLYRLSA-N
MW555.02 g/mol
LogP7.66
Rot. Bonds10

About (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one

(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one (PubChem CID 158815890) has the molecular formula C30H29ClF2N2O4 and a molecular weight of 555.02 g/mol. Its IUPAC name is (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one
PubChem CID158815890
Molecular FormulaC30H29ClF2N2O4
Molecular Weight555.02 g/mol
Exact Mass554.18
IUPAC Name(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one
SMILESO=C1CCCN1CCCCC[C@@H]1OC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C30H29ClF2N2O4/c31-21-7-11-25(12-8-21)38-26-13-9-24(10-14-26)35-29(20-17-22(32)19-23(33)18-20)27(39-30(35)37)5-2-1-3-15-34-16-4-6-28(34)36/h7-14,17-19,27,29H,1-6,15-16H2/t27-,29-/m0/s1
InChIKeyIVGLCBWHHTZHST-YTMVLYRLSA-N
XLogP7.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.02
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 59485605
ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 59486050
[(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl N-cyclohexylcarbamate
CID 24946198
1-[3-(4-chlorophenyl)propyl]pyrrolidin-2-one
CID 70380945
(4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one
CID 59485929
(4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol
CID 143702684
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 118727897
1-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211906
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 59486017
5-[2-(4-chlorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 69171990
tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
CID 59485677
(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 24947444

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one (CID 158815890) is (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one is O=C1CCCN1CCCCC[C@@H]1OC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one?
The InChIKey is IVGLCBWHHTZHST-YTMVLYRLSA-N. The full InChI is InChI=1S/C30H29ClF2N2O4/c31-21-7-11-25(12-8-21)38-26-13-9-24(10-14-26)35-29(20-17-22(32)19-23(33)18-20)27(39-30(35)37)5-2-1-3-15-34-16-4-6-28(34)36/h7-14,17-19,27,29H,1-6,15-16H2/t27-,29-/m0/s1.
What are the key properties of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one?
(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one has a molecular weight of 555.02 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 158815890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).