(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C26H30ClNO4 — CID 140777673

IUPAC(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCOC1CCC([C@H](CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H30ClNO4/c1-2-31-22-14-10-19(11-15-22)23(18-8-12-21(27)13-9-18)16-25(29)28-24(17-32-26(28)30)20-6-4-3-5-7-20/h3-9,12-13,19,22-24H,2,10-11,14-17H2,1H3/t19?,22?,23-,24-/m1/s1
InChIKeyDMYALYUMBKTMEU-BBRMBMBUSA-N
MW455.98 g/mol
LogP6.13
Rot. Bonds7

About (4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 140777673) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is (4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID140777673
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCOC1CCC([C@H](CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H30ClNO4/c1-2-31-22-14-10-19(11-15-22)23(18-8-12-21(27)13-9-18)16-25(29)28-24(17-32-26(28)30)20-6-4-3-5-7-20/h3-9,12-13,19,22-24H,2,10-11,14-17H2,1H3/t19?,22?,23-,24-/m1/s1
InChIKeyDMYALYUMBKTMEU-BBRMBMBUSA-N
XLogP6.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 140777673) is (4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is CCOC1CCC([C@H](CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is DMYALYUMBKTMEU-BBRMBMBUSA-N. The full InChI is InChI=1S/C26H30ClNO4/c1-2-31-22-14-10-19(11-15-22)23(18-8-12-21(27)13-9-18)16-25(29)28-24(17-32-26(28)30)20-6-4-3-5-7-20/h3-9,12-13,19,22-24H,2,10-11,14-17H2,1H3/t19?,22?,23-,24-/m1/s1.
What are the key properties of (4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 455.98 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3S)-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 140777673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).