1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one

C19H19ClN2O5 — CID 8025454

IUPAC1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one
SMILESC/C(CC(=O)c1ccc(Cl)cc1)=N\[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19ClN2O5/c1-12(10-18(24)13-2-6-15(20)7-3-13)21-17(11-23)19(25)14-4-8-16(9-5-14)22(26)27/h2-9,17,19,23,25H,10-11H2,1H3/b21-12+/t17-,19+/m1/s1
InChIKeySUXAIEPVFQAIKC-PGRHHKCQSA-N
MW390.82 g/mol
LogP3.38
Rot. Bonds8

About 1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one

1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one (PubChem CID 8025454) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one
PubChem CID8025454
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one
SMILESC/C(CC(=O)c1ccc(Cl)cc1)=N\[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19ClN2O5/c1-12(10-18(24)13-2-6-15(20)7-3-13)21-17(11-23)19(25)14-4-8-16(9-5-14)22(26)27/h2-9,17,19,23,25H,10-11H2,1H3/b21-12+/t17-,19+/m1/s1
InChIKeySUXAIEPVFQAIKC-PGRHHKCQSA-N
XLogP3.38
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one (CID 8025454) is 1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one is C/C(CC(=O)c1ccc(Cl)cc1)=N\[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one?
The InChIKey is SUXAIEPVFQAIKC-PGRHHKCQSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-12(10-18(24)13-2-6-15(20)7-3-13)21-17(11-23)19(25)14-4-8-16(9-5-14)22(26)27/h2-9,17,19,23,25H,10-11H2,1H3/b21-12+/t17-,19+/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one?
1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one has a molecular weight of 390.82 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one is sourced from PubChem (CID 8025454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).