4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid

C19H16O4 — CID 9447278

IUPAC4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
SMILESCOc1ccc2c(c1)CC/C(=C/c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C19H16O4/c1-23-16-8-9-17-14(11-16)6-7-15(18(17)20)10-12-2-4-13(5-3-12)19(21)22/h2-5,8-11H,6-7H2,1H3,(H,21,22)/b15-10-
InChIKeyQNAOMUKEAZTTLS-GDNBJRDFSA-N
MW308.33 g/mol
LogP3.61
Rot. Bonds3

About 4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid

4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid (PubChem CID 9447278) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
PubChem CID9447278
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
SMILESCOc1ccc2c(c1)CC/C(=C/c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C19H16O4/c1-23-16-8-9-17-14(11-16)6-7-15(18(17)20)10-12-2-4-13(5-3-12)19(21)22/h2-5,8-11H,6-7H2,1H3,(H,21,22)/b15-10-
InChIKeyQNAOMUKEAZTTLS-GDNBJRDFSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2738104
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-prop-2-enoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6066357
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 165342146
(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 17391466
(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447281
4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid
CID 54557207
(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 163214099
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
CID 6048945
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid
CID 155168272

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid (CID 9447278) is 4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid is COc1ccc2c(c1)CC/C(=C/c1ccc(C(=O)O)cc1)C2=O.
What is the InChIKey of 4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid?
The InChIKey is QNAOMUKEAZTTLS-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16O4/c1-23-16-8-9-17-14(11-16)6-7-15(18(17)20)10-12-2-4-13(5-3-12)19(21)22/h2-5,8-11H,6-7H2,1H3,(H,21,22)/b15-10-.
What are the key properties of 4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid?
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid has a molecular weight of 308.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid is sourced from PubChem (CID 9447278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).