3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C28H26Cl3NO4 — CID 161425266

IUPAC3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccc(Cl)cc1.O=C(Cl)CCc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO3.C9H8Cl2O/c1-13-18(15-5-3-2-4-6-15)24-19(23)21(13)17(22)12-9-14-7-10-16(20)11-8-14;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-8,10-11,13,18H,9,12H2,1H3;1-2,4-5H,3,6H2/t13-,18-;/m1./s1
InChIKeyVXGSSKKMURCGRM-QRGZVCNKSA-N
MW546.88 g/mol
LogP7.42
Rot. Bonds7

About 3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 161425266) has the molecular formula C28H26Cl3NO4 and a molecular weight of 546.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID161425266
Molecular FormulaC28H26Cl3NO4
Molecular Weight546.88 g/mol
Exact Mass545.09
IUPAC Name3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccc(Cl)cc1.O=C(Cl)CCc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClNO3.C9H8Cl2O/c1-13-18(15-5-3-2-4-6-15)24-19(23)21(13)17(22)12-9-14-7-10-16(20)11-8-14;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-8,10-11,13,18H,9,12H2,1H3;1-2,4-5H,3,6H2/t13-,18-;/m1./s1
InChIKeyVXGSSKKMURCGRM-QRGZVCNKSA-N
XLogP7.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 159219902
(4R,5S)-4-methyl-3-(2-methylsulfanylacetyl)-5-phenyl-1,3-oxazolidin-2-one
CID 11832333
(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one
CID 11046023
(4R,5S)-4-methyl-3-[2-[4-(2-methylpropyl)phenyl]acetyl]-5-phenyl-1,3-oxazolidin-2-one
CID 11573880
(4R,5S)-3-(2-ethoxyacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13438718
4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349112
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate
CID 10067553
(4S,5R)-4-methyl-3-[(3R)-4-methyl-3-phenylpentanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 102352854
(4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 10944289
(4S,5R)-3-[(Z)-1-hydroxyprop-1-enyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 132917281
(4S,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11806905

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 161425266) is 3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)CCc1ccc(Cl)cc1.O=C(Cl)CCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is VXGSSKKMURCGRM-QRGZVCNKSA-N. The full InChI is InChI=1S/C19H18ClNO3.C9H8Cl2O/c1-13-18(15-5-3-2-4-6-15)24-19(23)21(13)17(22)12-9-14-7-10-16(20)11-8-14;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-8,10-11,13,18H,9,12H2,1H3;1-2,4-5H,3,6H2/t13-,18-;/m1./s1.
What are the key properties of 3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 546.88 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 161425266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).