2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione

C27H28O5 — CID 18348647

IUPAC2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione
SMILESCOC1=C(OC)C(=O)C2=C(CCC(CCOc3ccc(-c4ccccc4)cc3)CC2)C1=O
InChIInChI=1S/C27H28O5/c1-30-26-24(28)22-14-8-18(9-15-23(22)25(29)27(26)31-2)16-17-32-21-12-10-20(11-13-21)19-6-4-3-5-7-19/h3-7,10-13,18H,8-9,14-17H2,1-2H3
InChIKeyYZMLEFITSWPZPV-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.27
Rot. Bonds7

About 2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione

2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione (PubChem CID 18348647) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione
PubChem CID18348647
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione
SMILESCOC1=C(OC)C(=O)C2=C(CCC(CCOc3ccc(-c4ccccc4)cc3)CC2)C1=O
InChIInChI=1S/C27H28O5/c1-30-26-24(28)22-14-8-18(9-15-23(22)25(29)27(26)31-2)16-17-32-21-12-10-20(11-13-21)19-6-4-3-5-7-19/h3-7,10-13,18H,8-9,14-17H2,1-2H3
InChIKeyYZMLEFITSWPZPV-UHFFFAOYSA-N
XLogP5.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione (CID 18348647) is 2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione is COC1=C(OC)C(=O)C2=C(CCC(CCOc3ccc(-c4ccccc4)cc3)CC2)C1=O.
What is the InChIKey of 2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione?
The InChIKey is YZMLEFITSWPZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-30-26-24(28)22-14-8-18(9-15-23(22)25(29)27(26)31-2)16-17-32-21-12-10-20(11-13-21)19-6-4-3-5-7-19/h3-7,10-13,18H,8-9,14-17H2,1-2H3.
What are the key properties of 2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione?
2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione has a molecular weight of 432.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-7-[2-(4-phenylphenoxy)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione is sourced from PubChem (CID 18348647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).