7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid

C24H24O4 — CID 15616460

IUPAC7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid
SMILESCC1=C(C(CCCCCC(=O)O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H24O4/c1-16-22(24(28)20-14-9-8-13-19(20)23(16)27)18(17-10-4-2-5-11-17)12-6-3-7-15-21(25)26/h2,4-5,8-11,13-14,18H,3,6-7,12,15H2,1H3,(H,25,26)
InChIKeyPLTMHZQVZGCFGL-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.20
Rot. Bonds8

About 7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid

7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid (PubChem CID 15616460) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is 7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid.

Molecular Properties

Compound Name7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid
PubChem CID15616460
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid
SMILESCC1=C(C(CCCCCC(=O)O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H24O4/c1-16-22(24(28)20-14-9-8-13-19(20)23(16)27)18(17-10-4-2-5-11-17)12-6-3-7-15-21(25)26/h2,4-5,8-11,13-14,18H,3,6-7,12,15H2,1H3,(H,25,26)
InChIKeyPLTMHZQVZGCFGL-UHFFFAOYSA-N
XLogP5.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid?
The IUPAC name of 7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid (CID 15616460) is 7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid.
What is the SMILES notation for 7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid?
The canonical SMILES for 7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid is CC1=C(C(CCCCCC(=O)O)c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid?
The InChIKey is PLTMHZQVZGCFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-16-22(24(28)20-14-9-8-13-19(20)23(16)27)18(17-10-4-2-5-11-17)12-6-3-7-15-21(25)26/h2,4-5,8-11,13-14,18H,3,6-7,12,15H2,1H3,(H,25,26).
What are the key properties of 7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid?
7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid has a molecular weight of 376.45 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-1,4-dioxonaphthalen-2-yl)-7-phenylheptanoic acid is sourced from PubChem (CID 15616460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).