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

C27H38ClNO3 — CID 130205660

IUPAC5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(NC2CC2)[C@@H]1C
InChIInChI=1S/C27H38ClNO3/c1-16(7-11-21-25(31)22(15-30)18(3)24(28)26(21)32-6)13-14-27(5)17(2)8-12-23(19(27)4)29-20-9-10-20/h7,13-15,17,19-20,23,29,31H,8-12H2,1-6H3/b14-13+,16-7+/t17-,19+,23?,27+/m1/s1
InChIKeyJVOAJSZTRLZAMB-KUAGIJTOSA-N
MW460.06 g/mol
LogP6.41
Rot. Bonds8

About 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-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-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde (PubChem CID 130205660) has the molecular formula C27H38ClNO3 and a molecular weight of 460.06 g/mol. Its IUPAC name is 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-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-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
PubChem CID130205660
Molecular FormulaC27H38ClNO3
Molecular Weight460.06 g/mol
Exact Mass459.25
IUPAC Name5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(NC2CC2)[C@@H]1C
InChIInChI=1S/C27H38ClNO3/c1-16(7-11-21-25(31)22(15-30)18(3)24(28)26(21)32-6)13-14-27(5)17(2)8-12-23(19(27)4)29-20-9-10-20/h7,13-15,17,19-20,23,29,31H,8-12H2,1-6H3/b14-13+,16-7+/t17-,19+,23?,27+/m1/s1
InChIKeyJVOAJSZTRLZAMB-KUAGIJTOSA-N
XLogP6.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.06
LogP ≤ 56.41
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-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde (CID 130205660) is 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde is COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(NC2CC2)[C@@H]1C.
What is the InChIKey of 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde?
The InChIKey is JVOAJSZTRLZAMB-KUAGIJTOSA-N. The full InChI is InChI=1S/C27H38ClNO3/c1-16(7-11-21-25(31)22(15-30)18(3)24(28)26(21)32-6)13-14-27(5)17(2)8-12-23(19(27)4)29-20-9-10-20/h7,13-15,17,19-20,23,29,31H,8-12H2,1-6H3/b14-13+,16-7+/t17-,19+,23?,27+/m1/s1.
What are the key properties of 5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-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-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde has a molecular weight of 460.06 g/mol, XLogP of 6.41, 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-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde is sourced from PubChem (CID 130205660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).