(4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C33H35N3O4 — CID 58237640

IUPAC(4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCCCC(=O)Cc1cccc(Oc2ccc(-c3cn(C)c(C)n3)cc2CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)c1
InChIInChI=1S/C33H35N3O4/c1-5-10-28(37)17-24-11-9-14-29(18-24)39-31-16-15-26(30-21-35(4)23(3)34-30)19-27(31)20-36-22(2)32(40-33(36)38)25-12-7-6-8-13-25/h6-9,11-16,18-19,21-22,32H,5,10,17,20H2,1-4H3/t22-,32-/m0/s1
InChIKeySGWWEPRXFKLHIZ-ICACTRECSA-N
MW537.66 g/mol
LogP7.18
Rot. Bonds10

About (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 58237640) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID58237640
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name(4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCCCC(=O)Cc1cccc(Oc2ccc(-c3cn(C)c(C)n3)cc2CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)c1
InChIInChI=1S/C33H35N3O4/c1-5-10-28(37)17-24-11-9-14-29(18-24)39-31-16-15-26(30-21-35(4)23(3)34-30)19-27(31)20-36-22(2)32(40-33(36)38)25-12-7-6-8-13-25/h6-9,11-16,18-19,21-22,32H,5,10,17,20H2,1-4H3/t22-,32-/m0/s1
InChIKeySGWWEPRXFKLHIZ-ICACTRECSA-N
XLogP7.18
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-3-methoxy-4-methylbenzamide
CID 134364156
N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3-methoxybenzamide
CID 134364178
N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-methoxyphenyl]methyl]-3-methoxybenzamide
CID 134369620
N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-ethoxyphenyl]methyl]-3-methoxybenzamide
CID 134369629
N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide
CID 134369637
N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-3-methoxybenzamide
CID 134369650
N-(5-(6,7-Dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-isopropoxybenzyl)-3-methoxybenzamide
CID 134369653
N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3-methoxy-4-methylbenzamide
CID 134369708
tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate
CID 117823770
tert-butyl 2-[2-[[3-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate
CID 121354480
1-[4-[2-(Aminomethyl)-4-[1-(2-hydroxyethyl)imidazol-4-yl]phenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 123352265
Tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[(3-methylimidazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetate
CID 123931835

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 58237640) is (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CCCC(=O)Cc1cccc(Oc2ccc(-c3cn(C)c(C)n3)cc2CN2C(=O)O[C@H](c3ccccc3)[C@@H]2C)c1.
What is the InChIKey of (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is SGWWEPRXFKLHIZ-ICACTRECSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-5-10-28(37)17-24-11-9-14-29(18-24)39-31-16-15-26(30-21-35(4)23(3)34-30)19-27(31)20-36-22(2)32(40-33(36)38)25-12-7-6-8-13-25/h6-9,11-16,18-19,21-22,32H,5,10,17,20H2,1-4H3/t22-,32-/m0/s1.
What are the key properties of (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 537.66 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[5-(1,2-dimethylimidazol-4-yl)-2-[3-(2-oxopentyl)phenoxy]phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58237640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).