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

C19H16O3 — CID 163214099

IUPAC(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
SMILESCc1ccc(/C=C2\CCc3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C19H16O3/c1-12-2-4-13(5-3-12)10-15-8-6-14-7-9-16(19(21)22)11-17(14)18(15)20/h2-5,7,9-11H,6,8H2,1H3,(H,21,22)/b15-10+
InChIKeyHISVFWDEKMLFJC-XNTDXEJSSA-N
MW292.33 g/mol
LogP3.91
Rot. Bonds2

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

(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid (PubChem CID 163214099) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is (7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
PubChem CID163214099
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
SMILESCc1ccc(/C=C2\CCc3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C19H16O3/c1-12-2-4-13(5-3-12)10-15-8-6-14-7-9-16(19(21)22)11-17(14)18(15)20/h2-5,7,9-11H,6,8H2,1H3,(H,21,22)/b15-10+
InChIKeyHISVFWDEKMLFJC-XNTDXEJSSA-N
XLogP3.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.91
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

7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422904
7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422917
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
(6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 177442948
14-acetyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
CID 12563000
(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one
CID 155364648
tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate
CID 54517477
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
CID 2697308
7-hydroxy-2-[(4-morpholin-4-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 175569033
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
CID 6048945
14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
CID 12525900

Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of (7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid (CID 163214099) is (7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for (7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid is Cc1ccc(/C=C2\CCc3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of (7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
The InChIKey is HISVFWDEKMLFJC-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H16O3/c1-12-2-4-13(5-3-12)10-15-8-6-14-7-9-16(19(21)22)11-17(14)18(15)20/h2-5,7,9-11H,6,8H2,1H3,(H,21,22)/b15-10+.
What are the key properties of (7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 163214099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).