4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol

C23H31ClN2O4 — CID 172916443

IUPAC4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol
SMILESCOc1c(Cl)c(C)c(/C=N/O)c(O)c1C/C=C(C)/C=C/[C@]1(C)C/C(=N/O)CC[C@H]1C
InChIInChI=1S/C23H31ClN2O4/c1-14(10-11-23(4)12-17(26-29)8-7-15(23)2)6-9-18-21(27)19(13-25-28)16(3)20(24)22(18)30-5/h6,10-11,13,15,27-29H,7-9,12H2,1-5H3/b11-10+,14-6+,25-13+,26-17+/t15-,23-/m1/s1
InChIKeyIZIPJAJBEZXFLN-FETRSGDXSA-N
MW434.96 g/mol
LogP5.87
Rot. Bonds6

About 4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol

4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol (PubChem CID 172916443) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is 4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol.

Molecular Properties

Compound Name4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol
PubChem CID172916443
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol
SMILESCOc1c(Cl)c(C)c(/C=N/O)c(O)c1C/C=C(C)/C=C/[C@]1(C)C/C(=N/O)CC[C@H]1C
InChIInChI=1S/C23H31ClN2O4/c1-14(10-11-23(4)12-17(26-29)8-7-15(23)2)6-9-18-21(27)19(13-25-28)16(3)20(24)22(18)30-5/h6,10-11,13,15,27-29H,7-9,12H2,1-5H3/b11-10+,14-6+,25-13+,26-17+/t15-,23-/m1/s1
InChIKeyIZIPJAJBEZXFLN-FETRSGDXSA-N
XLogP5.87
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.96
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol?
The IUPAC name of 4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol (CID 172916443) is 4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol.
What is the SMILES notation for 4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol?
The canonical SMILES for 4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol is COc1c(Cl)c(C)c(/C=N/O)c(O)c1C/C=C(C)/C=C/[C@]1(C)C/C(=N/O)CC[C@H]1C.
What is the InChIKey of 4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol?
The InChIKey is IZIPJAJBEZXFLN-FETRSGDXSA-N. The full InChI is InChI=1S/C23H31ClN2O4/c1-14(10-11-23(4)12-17(26-29)8-7-15(23)2)6-9-18-21(27)19(13-25-28)16(3)20(24)22(18)30-5/h6,10-11,13,15,27-29H,7-9,12H2,1-5H3/b11-10+,14-6+,25-13+,26-17+/t15-,23-/m1/s1.
What are the key properties of 4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol?
4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol has a molecular weight of 434.96 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2E,4E)-5-[(1R,2R,5E)-5-hydroxyimino-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxyiminomethyl]-3-methoxy-5-methylphenol is sourced from PubChem (CID 172916443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).