4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid

C23H23NO3 — CID 11302902

IUPAC4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESCC1=CCC(C)(C)c2cc(C(/C=C/c3ccc(C(=O)O)cc3)=N/O)ccc21
InChIInChI=1S/C23H23NO3/c1-15-12-13-23(2,3)20-14-18(9-10-19(15)20)21(24-27)11-6-16-4-7-17(8-5-16)22(25)26/h4-12,14,27H,13H2,1-3H3,(H,25,26)/b11-6+,24-21+
InChIKeyYLQLJGMRZTXMTC-SSYDSEJASA-N
MW361.44 g/mol
LogP5.36
Rot. Bonds4

About 4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid

4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid (PubChem CID 11302902) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid
PubChem CID11302902
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESCC1=CCC(C)(C)c2cc(C(/C=C/c3ccc(C(=O)O)cc3)=N/O)ccc21
InChIInChI=1S/C23H23NO3/c1-15-12-13-23(2,3)20-14-18(9-10-19(15)20)21(24-27)11-6-16-4-7-17(8-5-16)22(25)26/h4-12,14,27H,13H2,1-3H3,(H,25,26)/b11-6+,24-21+
InChIKeyYLQLJGMRZTXMTC-SSYDSEJASA-N
XLogP5.36
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid (CID 11302902) is 4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid is CC1=CCC(C)(C)c2cc(C(/C=C/c3ccc(C(=O)O)cc3)=N/O)ccc21.
What is the InChIKey of 4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is YLQLJGMRZTXMTC-SSYDSEJASA-N. The full InChI is InChI=1S/C23H23NO3/c1-15-12-13-23(2,3)20-14-18(9-10-19(15)20)21(24-27)11-6-16-4-7-17(8-5-16)22(25)26/h4-12,14,27H,13H2,1-3H3,(H,25,26)/b11-6+,24-21+.
What are the key properties of 4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid?
4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 361.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 11302902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).