methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate

C18H16ClNO5 — CID 135002550

IUPACmethyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16ClNO5/c1-11(18(22)25-2)16(14-5-3-4-6-15(14)19)17(21)12-7-9-13(10-8-12)20(23)24/h3-10,16-17,21H,1H2,2H3/t16-,17+/m0/s1
InChIKeyWXSJGHPKEVMYNP-DLBZAZTESA-N
MW361.78 g/mol
LogP3.79
Rot. Bonds6

About methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate

methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate (PubChem CID 135002550) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate
PubChem CID135002550
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Namemethyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16ClNO5/c1-11(18(22)25-2)16(14-5-3-4-6-15(14)19)17(21)12-7-9-13(10-8-12)20(23)24/h3-10,16-17,21H,1H2,2H3/t16-,17+/m0/s1
InChIKeyWXSJGHPKEVMYNP-DLBZAZTESA-N
XLogP3.79
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate?
The IUPAC name of methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate (CID 135002550) is methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate.
What is the SMILES notation for methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate?
The canonical SMILES for methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate is C=C(C(=O)OC)[C@@H](c1ccccc1Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate?
The InChIKey is WXSJGHPKEVMYNP-DLBZAZTESA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-11(18(22)25-2)16(14-5-3-4-6-15(14)19)17(21)12-7-9-13(10-8-12)20(23)24/h3-10,16-17,21H,1H2,2H3/t16-,17+/m0/s1.
What are the key properties of methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate?
methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate has a molecular weight of 361.78 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-(2-chlorophenyl)-4-hydroxy-2-methylidene-4-(4-nitrophenyl)butanoate is sourced from PubChem (CID 135002550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).