(2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione

C29H27NO4 — CID 135840157

IUPAC(2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione
SMILESC=CC[C@@H](CC(=O)c1ccccc1)C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO4/c1-2-12-24(19-26(31)21-13-6-3-7-14-21)28(32)30-25(20-34-29(30)33)27(22-15-8-4-9-16-22)23-17-10-5-11-18-23/h2-11,13-18,24-25,27H,1,12,19-20H2/t24-,25-/m0/s1
InChIKeyPLYFQEZPQIUXKA-DQEYMECFSA-N
MW453.54 g/mol
LogP5.63
Rot. Bonds9

About (2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione

(2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione (PubChem CID 135840157) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione.

Molecular Properties

Compound Name(2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione
PubChem CID135840157
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name(2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione
SMILESC=CC[C@@H](CC(=O)c1ccccc1)C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO4/c1-2-12-24(19-26(31)21-13-6-3-7-14-21)28(32)30-25(20-34-29(30)33)27(22-15-8-4-9-16-22)23-17-10-5-11-18-23/h2-11,13-18,24-25,27H,1,12,19-20H2/t24-,25-/m0/s1
InChIKeyPLYFQEZPQIUXKA-DQEYMECFSA-N
XLogP5.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate
CID 12007575
(4R)-4-benzhydryl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 11760765
(4S)-3-methyl-4-[(1S)-1-phenylbut-3-enyl]-1,3-oxazolidin-2-one
CID 59918948
(4S)-4-phenyl-3-[(2R)-2-[(1S)-1-phenylethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 126708215
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid
CID 146545185
4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid
CID 146545188
3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 67883241
(4R)-4-benzhydryl-3-(3-methylidenecyclohexanecarbonyl)-1,3-oxazolidin-2-one
CID 11291807
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione?
The IUPAC name of (2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione (CID 135840157) is (2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione.
What is the SMILES notation for (2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione?
The canonical SMILES for (2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione is C=CC[C@@H](CC(=O)c1ccccc1)C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione?
The InChIKey is PLYFQEZPQIUXKA-DQEYMECFSA-N. The full InChI is InChI=1S/C29H27NO4/c1-2-12-24(19-26(31)21-13-6-3-7-14-21)28(32)30-25(20-34-29(30)33)27(22-15-8-4-9-16-22)23-17-10-5-11-18-23/h2-11,13-18,24-25,27H,1,12,19-20H2/t24-,25-/m0/s1.
What are the key properties of (2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione?
(2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione has a molecular weight of 453.54 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-phenyl-2-prop-2-enylbutane-1,4-dione is sourced from PubChem (CID 135840157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).