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

C18H13ClO3 — CID 175422904

IUPAC7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)C(=Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H13ClO3/c19-15-7-1-11(2-8-15)9-13-5-3-12-4-6-14(18(21)22)10-16(12)17(13)20/h1-2,4,6-10H,3,5H2,(H,21,22)
InChIKeyYNZWULMINYVYGW-UHFFFAOYSA-N
MW312.75 g/mol
LogP4.25
Rot. Bonds2

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

7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid (PubChem CID 175422904) has the molecular formula C18H13ClO3 and a molecular weight of 312.75 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
PubChem CID175422904
Molecular FormulaC18H13ClO3
Molecular Weight312.75 g/mol
Exact Mass312.06
IUPAC Name7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)C(=Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H13ClO3/c19-15-7-1-11(2-8-15)9-13-5-3-12-4-6-14(18(21)22)10-16(12)17(13)20/h1-2,4,6-10H,3,5H2,(H,21,22)
InChIKeyYNZWULMINYVYGW-UHFFFAOYSA-N
XLogP4.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.25
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

(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 163214099
7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422917
(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one
CID 155364648
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
CID 6048945
(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one
CID 694487
(6Z)-6-[(4-chlorophenyl)methylidene]-3-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 177442948
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
CID 6309650
(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 67620772
7-hydroxy-2-[(4-morpholin-4-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 175569033
14-acetyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
CID 12563000
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 7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid (CID 175422904) is 7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)C(=Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of 7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
The InChIKey is YNZWULMINYVYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO3/c19-15-7-1-11(2-8-15)9-13-5-3-12-4-6-14(18(21)22)10-16(12)17(13)20/h1-2,4,6-10H,3,5H2,(H,21,22).
What are the key properties of 7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid?
7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 175422904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).