2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione

C27H28O3 — CID 177451046

IUPAC2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC/C=C(\C)COc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H28O3/c1-19(10-9-11-20(2)18-30-22-12-5-4-6-13-22)16-17-23-21(3)26(28)24-14-7-8-15-25(24)27(23)29/h4-8,11-16H,9-10,17-18H2,1-3H3/b19-16+,20-11+
InChIKeyXFXAUFOAHYRWNQ-OKZVYFILSA-N
MW400.52 g/mol
LogP6.52
Rot. Bonds8

About 2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione

2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione (PubChem CID 177451046) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione
PubChem CID177451046
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC/C=C(\C)COc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H28O3/c1-19(10-9-11-20(2)18-30-22-12-5-4-6-13-22)16-17-23-21(3)26(28)24-14-7-8-15-25(24)27(23)29/h4-8,11-16H,9-10,17-18H2,1-3H3/b19-16+,20-11+
InChIKeyXFXAUFOAHYRWNQ-OKZVYFILSA-N
XLogP6.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione (CID 177451046) is 2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione is CC1=C(C/C=C(\C)CC/C=C(\C)COc2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is XFXAUFOAHYRWNQ-OKZVYFILSA-N. The full InChI is InChI=1S/C27H28O3/c1-19(10-9-11-20(2)18-30-22-12-5-4-6-13-22)16-17-23-21(3)26(28)24-14-7-8-15-25(24)27(23)29/h4-8,11-16H,9-10,17-18H2,1-3H3/b19-16+,20-11+.
What are the key properties of 2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione?
2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 400.52 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 177451046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).