2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid

C18H16O4 — CID 86021263

IUPAC2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid
SMILESCOc1ccc(-c2ccccc2C(=O)O)c2c1CCCC2=O
InChIInChI=1S/C18H16O4/c1-22-16-10-9-12(17-14(16)7-4-8-15(17)19)11-5-2-3-6-13(11)18(20)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,20,21)
InChIKeyCXPMGCRVLPAJAP-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.58
Rot. Bonds3

About 2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid

2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid (PubChem CID 86021263) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid
PubChem CID86021263
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid
SMILESCOc1ccc(-c2ccccc2C(=O)O)c2c1CCCC2=O
InChIInChI=1S/C18H16O4/c1-22-16-10-9-12(17-14(16)7-4-8-15(17)19)11-5-2-3-6-13(11)18(20)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,20,21)
InChIKeyCXPMGCRVLPAJAP-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid?
The IUPAC name of 2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid (CID 86021263) is 2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid.
What is the SMILES notation for 2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid?
The canonical SMILES for 2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid is COc1ccc(-c2ccccc2C(=O)O)c2c1CCCC2=O.
What is the InChIKey of 2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid?
The InChIKey is CXPMGCRVLPAJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-22-16-10-9-12(17-14(16)7-4-8-15(17)19)11-5-2-3-6-13(11)18(20)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,20,21).
What are the key properties of 2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid?
2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)benzoic acid is sourced from PubChem (CID 86021263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).