4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol

C28H41ClN2O3 — CID 155602306

IUPAC4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol
SMILESCOc1c(Cl)c(C)c(/C=N/CO)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(NC2CC2)[C@@H]1C
InChIInChI=1S/C28H41ClN2O3/c1-17(13-14-28(5)18(2)8-12-24(20(28)4)31-21-9-10-21)7-11-22-26(33)23(15-30-16-32)19(3)25(29)27(22)34-6/h7,13-15,18,20-21,24,31-33H,8-12,16H2,1-6H3/b14-13+,17-7+,30-15+/t18-,20+,24?,28+/m1/s1
InChIKeyLOTPEBHYENWSRV-XAYHMOOUSA-N
MW489.10 g/mol
LogP5.97
Rot. Bonds9

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

4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol (PubChem CID 155602306) has the molecular formula C28H41ClN2O3 and a molecular weight of 489.10 g/mol. Its IUPAC name is 4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol.

Molecular Properties

Compound Name4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol
PubChem CID155602306
Molecular FormulaC28H41ClN2O3
Molecular Weight489.10 g/mol
Exact Mass488.28
IUPAC Name4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol
SMILESCOc1c(Cl)c(C)c(/C=N/CO)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(NC2CC2)[C@@H]1C
InChIInChI=1S/C28H41ClN2O3/c1-17(13-14-28(5)18(2)8-12-24(20(28)4)31-21-9-10-21)7-11-22-26(33)23(15-30-16-32)19(3)25(29)27(22)34-6/h7,13-15,18,20-21,24,31-33H,8-12,16H2,1-6H3/b14-13+,17-7+,30-15+/t18-,20+,24?,28+/m1/s1
InChIKeyLOTPEBHYENWSRV-XAYHMOOUSA-N
XLogP5.97
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.10
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol?
The IUPAC name of 4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol (CID 155602306) is 4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol.
What is the SMILES notation for 4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol?
The canonical SMILES for 4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol is COc1c(Cl)c(C)c(/C=N/CO)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(NC2CC2)[C@@H]1C.
What is the InChIKey of 4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol?
The InChIKey is LOTPEBHYENWSRV-XAYHMOOUSA-N. The full InChI is InChI=1S/C28H41ClN2O3/c1-17(13-14-28(5)18(2)8-12-24(20(28)4)31-21-9-10-21)7-11-22-26(33)23(15-30-16-32)19(3)25(29)27(22)34-6/h7,13-15,18,20-21,24,31-33H,8-12,16H2,1-6H3/b14-13+,17-7+,30-15+/t18-,20+,24?,28+/m1/s1.
What are the key properties of 4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol?
4-chloro-2-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol has a molecular weight of 489.10 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 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,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-[(E)-hydroxymethyliminomethyl]-3-methoxy-5-methylphenol is sourced from PubChem (CID 155602306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).