7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid

C20H18O3 — CID 175422917

IUPAC7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
SMILESCCc1ccc(C=C2CCc3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C20H18O3/c1-2-13-3-5-14(6-4-13)11-16-9-7-15-8-10-17(20(22)23)12-18(15)19(16)21/h3-6,8,10-12H,2,7,9H2,1H3,(H,22,23)
InChIKeyRPDFSDPTKQHKAQ-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.16
Rot. Bonds3

About 7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid

7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid (PubChem CID 175422917) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
PubChem CID175422917
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
SMILESCCc1ccc(C=C2CCc3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C20H18O3/c1-2-13-3-5-14(6-4-13)11-16-9-7-15-8-10-17(20(22)23)12-18(15)19(16)21/h3-6,8,10-12H,2,7,9H2,1H3,(H,22,23)
InChIKeyRPDFSDPTKQHKAQ-UHFFFAOYSA-N
XLogP4.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bexarotene
CID 82146
Arotinoid acid
CID 5289501
9-Anthracenecarboxylic acid
CID 2201
(1,1'-Biphenyl)-4-carboxylic acid
CID 66724
1-Naphthoic acid
CID 6847
2,6-Naphthalenedicarboxylic acid
CID 14357
3,4-Dimethylbenzoic acid
CID 12073
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
2-Naphthoic acid
CID 7123
[1,1'-Binaphthalene]-8,8'-dicarboxylic acid
CID 94908
2-Benzoylbenzoic Acid
CID 6813
2,4,6-Trimethylbenzoic acid
CID 10194

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid (CID 175422917) is 7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid is CCc1ccc(C=C2CCc3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
The InChIKey is RPDFSDPTKQHKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-2-13-3-5-14(6-4-13)11-16-9-7-15-8-10-17(20(22)23)12-18(15)19(16)21/h3-6,8,10-12H,2,7,9H2,1H3,(H,22,23).
What are the key properties of 7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 175422917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).