(1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol

C24H28ClNO5 — CID 23863005

IUPAC(1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1Cl)CCC)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28ClNO5/c1-3-5-16(14-18-9-12-20(27)15-22(18)25)6-13-23(28)21(4-2)24(29)17-7-10-19(11-8-17)26(30)31/h4,7-12,14-15,21,23-24,27-29H,2-3,5-6,13H2,1H3/b16-14+/t21-,23-,24-/m1/s1
InChIKeyGYUKCQYBEPDYIT-RCRVABRKSA-N
MW445.94 g/mol
LogP5.81
Rot. Bonds11

About (1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol

(1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol (PubChem CID 23863005) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is (1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol
PubChem CID23863005
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Name(1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1Cl)CCC)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H28ClNO5/c1-3-5-16(14-18-9-12-20(27)15-22(18)25)6-13-23(28)21(4-2)24(29)17-7-10-19(11-8-17)26(30)31/h4,7-12,14-15,21,23-24,27-29H,2-3,5-6,13H2,1H3/b16-14+/t21-,23-,24-/m1/s1
InChIKeyGYUKCQYBEPDYIT-RCRVABRKSA-N
XLogP5.81
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol?
The IUPAC name of (1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol (CID 23863005) is (1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol.
What is the SMILES notation for (1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol?
The canonical SMILES for (1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol is C=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1Cl)CCC)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol?
The InChIKey is GYUKCQYBEPDYIT-RCRVABRKSA-N. The full InChI is InChI=1S/C24H28ClNO5/c1-3-5-16(14-18-9-12-20(27)15-22(18)25)6-13-23(28)21(4-2)24(29)17-7-10-19(11-8-17)26(30)31/h4,7-12,14-15,21,23-24,27-29H,2-3,5-6,13H2,1H3/b16-14+/t21-,23-,24-/m1/s1.
What are the key properties of (1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol?
(1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol has a molecular weight of 445.94 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol is sourced from PubChem (CID 23863005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).