cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one

C17H14ClNO4 — CID 139190935

IUPACcis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
SMILESO=C1C[C@H](c2ccc(Cl)cc2)[C@H]1[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClNO4/c18-12-5-1-10(2-6-12)14-9-15(20)16(14)17(21)11-3-7-13(8-4-11)19(22)23/h1-8,14,16-17,21H,9H2/t14-,16-,17-/m1/s1
InChIKeyLQYGWHVQWUKGDS-DJIMGWMZSA-N
MW331.76 g/mol
LogP3.65
Rot. Bonds4

About cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one

cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one (PubChem CID 139190935) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
PubChem CID139190935
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Namecis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
SMILESO=C1C[C@H](c2ccc(Cl)cc2)[C@H]1[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClNO4/c18-12-5-1-10(2-6-12)14-9-15(20)16(14)17(21)11-3-7-13(8-4-11)19(22)23/h1-8,14,16-17,21H,9H2/t14-,16-,17-/m1/s1
InChIKeyLQYGWHVQWUKGDS-DJIMGWMZSA-N
XLogP3.65
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
CID 70381437
CID 70381437
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
(4R)-4-[(R)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
CID 121224381
1-chloro-4-nitrobenzene;ethane
CID 90737802
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
bis(4-nitrophenyl)methanol
CID 12768612
4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11493232
trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
CID 132570421
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one?
The IUPAC name of cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one (CID 139190935) is cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one.
What is the SMILES notation for cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one?
The canonical SMILES for cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one is O=C1C[C@H](c2ccc(Cl)cc2)[C@H]1[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one?
The InChIKey is LQYGWHVQWUKGDS-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-12-5-1-10(2-6-12)14-9-15(20)16(14)17(21)11-3-7-13(8-4-11)19(22)23/h1-8,14,16-17,21H,9H2/t14-,16-,17-/m1/s1.
What are the key properties of cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one?
cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one has a molecular weight of 331.76 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-3-(4-chlorophenyl)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one is sourced from PubChem (CID 139190935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).