4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid

C32H23BrO6 — CID 161004381

IUPAC4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)c2ccccc12)OCc1ccccc1.O=C(O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C21H16O4.C11H7BrO2/c22-20(25-14-15-6-2-1-3-7-15)13-11-16-10-12-19(21(23)24)18-9-5-4-8-17(16)18;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-13H,14H2,(H,23,24);1-6H,(H,13,14)/b13-11+;
InChIKeyTWHSEBWIUJHLCT-BNSHTTSQSA-N
MW583.43 g/mol
LogP7.60
Rot. Bonds6

About 4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid

4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid (PubChem CID 161004381) has the molecular formula C32H23BrO6 and a molecular weight of 583.43 g/mol. Its IUPAC name is 4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid
PubChem CID161004381
Molecular FormulaC32H23BrO6
Molecular Weight583.43 g/mol
Exact Mass582.07
IUPAC Name4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)c2ccccc12)OCc1ccccc1.O=C(O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C21H16O4.C11H7BrO2/c22-20(25-14-15-6-2-1-3-7-15)13-11-16-10-12-19(21(23)24)18-9-5-4-8-17(16)18;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-13H,14H2,(H,23,24);1-6H,(H,13,14)/b13-11+;
InChIKeyTWHSEBWIUJHLCT-BNSHTTSQSA-N
XLogP7.60
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.43
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid (CID 161004381) is 4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid is O=C(/C=C/c1ccc(C(=O)O)c2ccccc12)OCc1ccccc1.O=C(O)c1ccc(Br)c2ccccc12.
What is the InChIKey of 4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid?
The InChIKey is TWHSEBWIUJHLCT-BNSHTTSQSA-N. The full InChI is InChI=1S/C21H16O4.C11H7BrO2/c22-20(25-14-15-6-2-1-3-7-15)13-11-16-10-12-19(21(23)24)18-9-5-4-8-17(16)18;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-13H,14H2,(H,23,24);1-6H,(H,13,14)/b13-11+;.
What are the key properties of 4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid?
4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid has a molecular weight of 583.43 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromonaphthalene-1-carboxylic acid;4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 161004381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).