5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde

C26H38ClNO3 — CID 130222098

IUPAC5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
SMILESCCNC1CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=O)c(C)c(Cl)c2OC)[C@H]1C
InChIInChI=1S/C26H38ClNO3/c1-8-28-22-12-10-17(3)26(6,19(22)5)14-13-16(2)9-11-20-24(30)21(15-29)18(4)23(27)25(20)31-7/h9,13-15,17,19,22,28,30H,8,10-12H2,1-7H3/b14-13+,16-9+/t17-,19+,22?,26+/m1/s1
InChIKeyOWZBWRSXGPPAPH-WAZITNNMSA-N
MW448.05 g/mol
LogP6.27
Rot. Bonds8

About 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde

5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde (PubChem CID 130222098) has the molecular formula C26H38ClNO3 and a molecular weight of 448.05 g/mol. Its IUPAC name is 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
PubChem CID130222098
Molecular FormulaC26H38ClNO3
Molecular Weight448.05 g/mol
Exact Mass447.25
IUPAC Name5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
SMILESCCNC1CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=O)c(C)c(Cl)c2OC)[C@H]1C
InChIInChI=1S/C26H38ClNO3/c1-8-28-22-12-10-17(3)26(6,19(22)5)14-13-16(2)9-11-20-24(30)21(15-29)18(4)23(27)25(20)31-7/h9,13-15,17,19,22,28,30H,8,10-12H2,1-7H3/b14-13+,16-9+/t17-,19+,22?,26+/m1/s1
InChIKeyOWZBWRSXGPPAPH-WAZITNNMSA-N
XLogP6.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.05
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde (CID 130222098) is 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde is CCNC1CC[C@@H](C)[C@](C)(/C=C/C(C)=C/Cc2c(O)c(C=O)c(C)c(Cl)c2OC)[C@H]1C.
What is the InChIKey of 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde?
The InChIKey is OWZBWRSXGPPAPH-WAZITNNMSA-N. The full InChI is InChI=1S/C26H38ClNO3/c1-8-28-22-12-10-17(3)26(6,19(22)5)14-13-16(2)9-11-20-24(30)21(15-29)18(4)23(27)25(20)31-7/h9,13-15,17,19,22,28,30H,8,10-12H2,1-7H3/b14-13+,16-9+/t17-,19+,22?,26+/m1/s1.
What are the key properties of 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde?
5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde has a molecular weight of 448.05 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(ethylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde is sourced from PubChem (CID 130222098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).