4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine

C33H41NO2 — CID 10576811

IUPAC4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine
SMILESCCOC1=C(/C(=C/[C@@H](C)CCC=C(C)C)c2ccccc2)C(N2CCOCC2)C(c2ccccc2)=C1
InChIInChI=1S/C33H41NO2/c1-5-36-31-24-30(28-17-10-7-11-18-28)33(34-19-21-35-22-20-34)32(31)29(27-15-8-6-9-16-27)23-26(4)14-12-13-25(2)3/h6-11,13,15-18,23-24,26,33H,5,12,14,19-22H2,1-4H3/b29-23+/t26-,33?/m0/s1
InChIKeyHCVJEJTTYZTYDR-VBIQLWMJSA-N
MW483.70 g/mol
LogP7.54
Rot. Bonds10

About 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine

4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine (PubChem CID 10576811) has the molecular formula C33H41NO2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine
PubChem CID10576811
Molecular FormulaC33H41NO2
Molecular Weight483.70 g/mol
Exact Mass483.31
IUPAC Name4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine
SMILESCCOC1=C(/C(=C/[C@@H](C)CCC=C(C)C)c2ccccc2)C(N2CCOCC2)C(c2ccccc2)=C1
InChIInChI=1S/C33H41NO2/c1-5-36-31-24-30(28-17-10-7-11-18-28)33(34-19-21-35-22-20-34)32(31)29(27-15-8-6-9-16-27)23-26(4)14-12-13-25(2)3/h6-11,13,15-18,23-24,26,33H,5,12,14,19-22H2,1-4H3/b29-23+/t26-,33?/m0/s1
InChIKeyHCVJEJTTYZTYDR-VBIQLWMJSA-N
XLogP7.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine?
The IUPAC name of 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine (CID 10576811) is 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine.
What is the SMILES notation for 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine?
The canonical SMILES for 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine is CCOC1=C(/C(=C/[C@@H](C)CCC=C(C)C)c2ccccc2)C(N2CCOCC2)C(c2ccccc2)=C1.
What is the InChIKey of 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine?
The InChIKey is HCVJEJTTYZTYDR-VBIQLWMJSA-N. The full InChI is InChI=1S/C33H41NO2/c1-5-36-31-24-30(28-17-10-7-11-18-28)33(34-19-21-35-22-20-34)32(31)29(27-15-8-6-9-16-27)23-26(4)14-12-13-25(2)3/h6-11,13,15-18,23-24,26,33H,5,12,14,19-22H2,1-4H3/b29-23+/t26-,33?/m0/s1.
What are the key properties of 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine?
4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine has a molecular weight of 483.70 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1E,3S)-3,7-dimethyl-1-phenylocta-1,6-dienyl]-3-ethoxy-5-phenylcyclopenta-2,4-dien-1-yl]morpholine is sourced from PubChem (CID 10576811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).