5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid

C16H15NO4 — CID 157363776

IUPAC5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2ccc(N)c(OC=O)c2)cc1C(=O)O
InChIInChI=1S/C16H15NO4/c1-10-2-3-11(7-13(10)16(19)20)6-12-4-5-14(17)15(8-12)21-9-18/h2-5,7-9H,6,17H2,1H3,(H,19,20)
InChIKeyXQHGRFVNLWQKKZ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.40
Rot. Bonds5

About 5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid

5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid (PubChem CID 157363776) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid
PubChem CID157363776
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid
SMILESCc1ccc(Cc2ccc(N)c(OC=O)c2)cc1C(=O)O
InChIInChI=1S/C16H15NO4/c1-10-2-3-11(7-13(10)16(19)20)6-12-4-5-14(17)15(8-12)21-9-18/h2-5,7-9H,6,17H2,1H3,(H,19,20)
InChIKeyXQHGRFVNLWQKKZ-UHFFFAOYSA-N
XLogP2.40
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid (CID 157363776) is 5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid is Cc1ccc(Cc2ccc(N)c(OC=O)c2)cc1C(=O)O.
What is the InChIKey of 5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid?
The InChIKey is XQHGRFVNLWQKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-2-3-11(7-13(10)16(19)20)6-12-4-5-14(17)15(8-12)21-9-18/h2-5,7-9H,6,17H2,1H3,(H,19,20).
What are the key properties of 5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid?
5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid is sourced from PubChem (CID 157363776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).