4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid

C17H15NO4 — CID 154406737

IUPAC4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid
SMILESCON=C1CC(c2ccc(C(=O)O)cc2)Oc2ccccc21
InChIInChI=1S/C17H15NO4/c1-21-18-14-10-16(22-15-5-3-2-4-13(14)15)11-6-8-12(9-7-11)17(19)20/h2-9,16H,10H2,1H3,(H,19,20)
InChIKeyLRWXBSVRCFMWSR-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.26
Rot. Bonds3

About 4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid

4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid (PubChem CID 154406737) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid
PubChem CID154406737
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid
SMILESCON=C1CC(c2ccc(C(=O)O)cc2)Oc2ccccc21
InChIInChI=1S/C17H15NO4/c1-21-18-14-10-16(22-15-5-3-2-4-13(14)15)11-6-8-12(9-7-11)17(19)20/h2-9,16H,10H2,1H3,(H,19,20)
InChIKeyLRWXBSVRCFMWSR-UHFFFAOYSA-N
XLogP3.26
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid?
The IUPAC name of 4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid (CID 154406737) is 4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid?
The canonical SMILES for 4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid is CON=C1CC(c2ccc(C(=O)O)cc2)Oc2ccccc21.
What is the InChIKey of 4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid?
The InChIKey is LRWXBSVRCFMWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-18-14-10-16(22-15-5-3-2-4-13(14)15)11-6-8-12(9-7-11)17(19)20/h2-9,16H,10H2,1H3,(H,19,20).
What are the key properties of 4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid?
4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid is sourced from PubChem (CID 154406737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).