(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione

C24H27NO5 — CID 102516314

IUPAC(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione
SMILESCOc1ccc(C(=O)C(C)[C@@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C24H27NO5/c1-15(2)20-14-30-24(28)25(20)23(27)21(17-8-6-5-7-9-17)16(3)22(26)18-10-12-19(29-4)13-11-18/h5-13,15-16,20-21H,14H2,1-4H3/t16?,20-,21-/m1/s1
InChIKeyGJMDJOUDGCOHQV-FPDAJAHMSA-N
MW409.48 g/mol
LogP4.30
Rot. Bonds7

About (3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione

(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione (PubChem CID 102516314) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione.

Molecular Properties

Compound Name(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione
PubChem CID102516314
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione
SMILESCOc1ccc(C(=O)C(C)[C@@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C24H27NO5/c1-15(2)20-14-30-24(28)25(20)23(27)21(17-8-6-5-7-9-17)16(3)22(26)18-10-12-19(29-4)13-11-18/h5-13,15-16,20-21H,14H2,1-4H3/t16?,20-,21-/m1/s1
InChIKeyGJMDJOUDGCOHQV-FPDAJAHMSA-N
XLogP4.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-[(2R,3S)-2-methyl-3-phenyl-3-trimethylsilyloxypropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 24746063
(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione
CID 102516311
(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
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-phenylethane-1,2-dione
CID 11832186
3-(2-phenylselanylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22298317
(4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102498018
3-[3-methoxy-2-methyl-5-(4-phenylmethoxyphenyl)pentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 155452091
3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 67883241
(4S)-3-[4-[(4-methoxyphenyl)methoxy]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14176356
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675
(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione?
The IUPAC name of (3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione (CID 102516314) is (3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione.
What is the SMILES notation for (3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione?
The canonical SMILES for (3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione is COc1ccc(C(=O)C(C)[C@@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)c2ccccc2)cc1.
What is the InChIKey of (3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione?
The InChIKey is GJMDJOUDGCOHQV-FPDAJAHMSA-N. The full InChI is InChI=1S/C24H27NO5/c1-15(2)20-14-30-24(28)25(20)23(27)21(17-8-6-5-7-9-17)16(3)22(26)18-10-12-19(29-4)13-11-18/h5-13,15-16,20-21H,14H2,1-4H3/t16?,20-,21-/m1/s1.
What are the key properties of (3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione?
(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione has a molecular weight of 409.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione is sourced from PubChem (CID 102516314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).