3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid

C29H19NO4 — CID 170899519

IUPAC3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)cc2/N=C/c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C29H19NO4/c31-28(32)19-11-9-18(10-12-19)25-14-13-22(29(33)34)16-27(25)30-17-26-23-7-3-1-5-20(23)15-21-6-2-4-8-24(21)26/h1-17H,(H,31,32)(H,33,34)/b30-17+
InChIKeyADABPXGGNGOSLK-OCSSWDANSA-N
MW445.47 g/mol
LogP6.81
Rot. Bonds5

About 3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid

3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid (PubChem CID 170899519) has the molecular formula C29H19NO4 and a molecular weight of 445.47 g/mol. Its IUPAC name is 3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid.

Molecular Properties

Compound Name3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid
PubChem CID170899519
Molecular FormulaC29H19NO4
Molecular Weight445.47 g/mol
Exact Mass445.13
IUPAC Name3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)cc2/N=C/c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C29H19NO4/c31-28(32)19-11-9-18(10-12-19)25-14-13-22(29(33)34)16-27(25)30-17-26-23-7-3-1-5-20(23)15-21-6-2-4-8-24(21)26/h1-17H,(H,31,32)(H,33,34)/b30-17+
InChIKeyADABPXGGNGOSLK-OCSSWDANSA-N
XLogP6.81
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid?
The IUPAC name of 3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid (CID 170899519) is 3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid.
What is the SMILES notation for 3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid?
The canonical SMILES for 3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)O)cc2/N=C/c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid?
The InChIKey is ADABPXGGNGOSLK-OCSSWDANSA-N. The full InChI is InChI=1S/C29H19NO4/c31-28(32)19-11-9-18(10-12-19)25-14-13-22(29(33)34)16-27(25)30-17-26-23-7-3-1-5-20(23)15-21-6-2-4-8-24(21)26/h1-17H,(H,31,32)(H,33,34)/b30-17+.
What are the key properties of 3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid?
3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid has a molecular weight of 445.47 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anthracen-9-ylmethylideneamino)-4-(4-carboxyphenyl)benzoic acid is sourced from PubChem (CID 170899519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).