ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate

C28H32ClNO6 — CID 78163822

IUPACethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)OC(c2ccc(Cl)cc2)C(C(=O)N2C(=O)OCC2C(C)C)C1C
InChIInChI=1S/C28H32ClNO6/c1-5-34-26(32)28(15-19-9-7-6-8-10-19)18(4)23(24(36-28)20-11-13-21(29)14-12-20)25(31)30-22(17(2)3)16-35-27(30)33/h6-14,17-18,22-24H,5,15-16H2,1-4H3
InChIKeyBPMHWIPZNUEKNY-UHFFFAOYSA-N
MW514.02 g/mol
LogP5.21
Rot. Bonds7

About ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate

ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate (PubChem CID 78163822) has the molecular formula C28H32ClNO6 and a molecular weight of 514.02 g/mol. Its IUPAC name is ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
PubChem CID78163822
Molecular FormulaC28H32ClNO6
Molecular Weight514.02 g/mol
Exact Mass513.19
IUPAC Nameethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)OC(c2ccc(Cl)cc2)C(C(=O)N2C(=O)OCC2C(C)C)C1C
InChIInChI=1S/C28H32ClNO6/c1-5-34-26(32)28(15-19-9-7-6-8-10-19)18(4)23(24(36-28)20-11-13-21(29)14-12-20)25(31)30-22(17(2)3)16-35-27(30)33/h6-14,17-18,22-24H,5,15-16H2,1-4H3
InChIKeyBPMHWIPZNUEKNY-UHFFFAOYSA-N
XLogP5.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S,3S,4S,5R)-3-methyl-2-(naphthalen-1-ylmethyl)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-5-phenyloxolane-2-carboxylate
CID 71734740
ethyl (2S,3S,4S,5R)-2-benzyl-3-methyl-5-(4-nitrophenyl)-4-(2-oxo-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate
CID 71734645
ethyl (2S,3S,4S,5R)-2-benzyl-4-(hydroxymethyl)-3-methyl-5-phenyloxolane-2-carboxylate
CID 71734902
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
(4R)-3-[(3S,4S)-1-benzyl-4-methylpyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22871830
3-(1-benzyl-4-methylpyrrolidine-3-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22912432
(4S)-3-[(2R,3S,4S)-5-oxo-2-phenyl-4-propan-2-yloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102465070
(4R)-3-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134492450
(4S)-3-[3-(4-chlorophenyl)propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 122642087
(4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139780883
(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate?
The IUPAC name of ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate (CID 78163822) is ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate?
The canonical SMILES for ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate is CCOC(=O)C1(Cc2ccccc2)OC(c2ccc(Cl)cc2)C(C(=O)N2C(=O)OCC2C(C)C)C1C.
What is the InChIKey of ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate?
The InChIKey is BPMHWIPZNUEKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO6/c1-5-34-26(32)28(15-19-9-7-6-8-10-19)18(4)23(24(36-28)20-11-13-21(29)14-12-20)25(31)30-22(17(2)3)16-35-27(30)33/h6-14,17-18,22-24H,5,15-16H2,1-4H3.
What are the key properties of ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate?
ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate has a molecular weight of 514.02 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-5-(4-chlorophenyl)-3-methyl-4-(2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl)oxolane-2-carboxylate is sourced from PubChem (CID 78163822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).