4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid

C33H30FNO5 — CID 58355971

IUPAC4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cccc(F)c2)[C@@H]1C
InChIInChI=1S/C33H30FNO5/c1-19-8-11-28(25(14-19)18-35-21(3)31(40-33(35)38)23-6-5-7-26(34)16-23)29-17-22(10-13-30(29)39-4)27-12-9-24(32(36)37)15-20(27)2/h5-17,21,31H,18H2,1-4H3,(H,36,37)/t21-,31-/m0/s1
InChIKeyNTQRLODRIFVORX-BGOLNKOXSA-N
MW539.60 g/mol
LogP7.57
Rot. Bonds7

About 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 58355971) has the molecular formula C33H30FNO5 and a molecular weight of 539.60 g/mol. Its IUPAC name is 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID58355971
Molecular FormulaC33H30FNO5
Molecular Weight539.60 g/mol
Exact Mass539.21
IUPAC Name4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cccc(F)c2)[C@@H]1C
InChIInChI=1S/C33H30FNO5/c1-19-8-11-28(25(14-19)18-35-21(3)31(40-33(35)38)23-6-5-7-26(34)16-23)29-17-22(10-13-30(29)39-4)27-12-9-24(32(36)37)15-20(27)2/h5-17,21,31H,18H2,1-4H3,(H,36,37)/t21-,31-/m0/s1
InChIKeyNTQRLODRIFVORX-BGOLNKOXSA-N
XLogP7.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-pyridin-1-ium-4-yl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]-3-methylbenzoic acid;2,2,2-trifluoroacetate
CID 123615873
(4S,5R)-3-[[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-pyridin-4-yl-1,3-oxazolidin-2-one
CID 58355908
3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
CID 58355999
methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate
CID 58355974
2-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 58120055
2-[3-[4-fluoro-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenyl]-4-methoxyphenyl]acetic acid
CID 66892251
methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate
CID 143502056
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 24969976
4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 74376301
4-[3-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 143505564
4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118506690
methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate
CID 88956420

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 58355971) is 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cccc(F)c2)[C@@H]1C.
What is the InChIKey of 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is NTQRLODRIFVORX-BGOLNKOXSA-N. The full InChI is InChI=1S/C33H30FNO5/c1-19-8-11-28(25(14-19)18-35-21(3)31(40-33(35)38)23-6-5-7-26(34)16-23)29-17-22(10-13-30(29)39-4)27-12-9-24(32(36)37)15-20(27)2/h5-17,21,31H,18H2,1-4H3,(H,36,37)/t21-,31-/m0/s1.
What are the key properties of 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 539.60 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4S,5R)-5-(3-fluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 58355971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).