3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid

C26H19NO4 — CID 3559008

IUPAC3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid
SMILESCc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C26H19NO4/c1-17-7-2-4-11-21(17)26(30)31-24-14-13-18-8-3-5-12-22(18)23(24)16-27-20-10-6-9-19(15-20)25(28)29/h2-16H,1H3,(H,28,29)/b27-16+
InChIKeyNVZMHMNWVBFZKF-JVWAILMASA-N
MW409.44 g/mol
LogP5.82
Rot. Bonds5

About 3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid

3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid (PubChem CID 3559008) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid
PubChem CID3559008
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid
SMILESCc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C26H19NO4/c1-17-7-2-4-11-21(17)26(30)31-24-14-13-18-8-3-5-12-22(18)23(24)16-27-20-10-6-9-19(15-20)25(28)29/h2-16H,1H3,(H,28,29)/b27-16+
InChIKeyNVZMHMNWVBFZKF-JVWAILMASA-N
XLogP5.82
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid?
The IUPAC name of 3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid (CID 3559008) is 3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid?
The canonical SMILES for 3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid is Cc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid?
The InChIKey is NVZMHMNWVBFZKF-JVWAILMASA-N. The full InChI is InChI=1S/C26H19NO4/c1-17-7-2-4-11-21(17)26(30)31-24-14-13-18-8-3-5-12-22(18)23(24)16-27-20-10-6-9-19(15-20)25(28)29/h2-16H,1H3,(H,28,29)/b27-16+.
What are the key properties of 3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid?
3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid has a molecular weight of 409.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylbenzoyl)oxynaphthalen-1-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 3559008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).