4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol

C24H34ClNO4 — CID 162475648

IUPAC4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol
SMILESCOc1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CC/C(=N\O)[C@@H]2C)c1O
InChIInChI=1S/C24H34ClNO4/c1-14(12-13-24(5)15(2)9-11-19(26-28)17(24)4)8-10-18-21(27)22(29-6)16(3)20(25)23(18)30-7/h8,12-13,15,17,27-28H,9-11H2,1-7H3/b13-12+,14-8+,26-19+/t15-,17+,24+/m1/s1
InChIKeyJGWBWWILLOBXJW-YRNAIVTCSA-N
MW435.99 g/mol
LogP6.32
Rot. Bonds6

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

4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol (PubChem CID 162475648) has the molecular formula C24H34ClNO4 and a molecular weight of 435.99 g/mol. Its IUPAC name is 4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol.

Molecular Properties

Compound Name4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol
PubChem CID162475648
Molecular FormulaC24H34ClNO4
Molecular Weight435.99 g/mol
Exact Mass435.22
IUPAC Name4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol
SMILESCOc1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CC/C(=N\O)[C@@H]2C)c1O
InChIInChI=1S/C24H34ClNO4/c1-14(12-13-24(5)15(2)9-11-19(26-28)17(24)4)8-10-18-21(27)22(29-6)16(3)20(25)23(18)30-7/h8,12-13,15,17,27-28H,9-11H2,1-7H3/b13-12+,14-8+,26-19+/t15-,17+,24+/m1/s1
InChIKeyJGWBWWILLOBXJW-YRNAIVTCSA-N
XLogP6.32
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.99
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol?
The IUPAC name of 4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol (CID 162475648) is 4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol.
What is the SMILES notation for 4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol?
The canonical SMILES for 4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol is COc1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CC/C(=N\O)[C@@H]2C)c1O.
What is the InChIKey of 4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol?
The InChIKey is JGWBWWILLOBXJW-YRNAIVTCSA-N. The full InChI is InChI=1S/C24H34ClNO4/c1-14(12-13-24(5)15(2)9-11-19(26-28)17(24)4)8-10-18-21(27)22(29-6)16(3)20(25)23(18)30-7/h8,12-13,15,17,27-28H,9-11H2,1-7H3/b13-12+,14-8+,26-19+/t15-,17+,24+/m1/s1.
What are the key properties of 4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol?
4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol has a molecular weight of 435.99 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2E,4E)-5-[(1R,2R,3E,6R)-3-hydroxyimino-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-3,6-dimethoxy-5-methylphenol is sourced from PubChem (CID 162475648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).