2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid

C33H23N3O4 — CID 139241806

IUPAC2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid
SMILESO=C(O)c1ccccc1/C(=N/c1cccc(/N=C(\c2ccccc2)c2ccccc2C(=O)O)n1)c1ccccc1
InChIInChI=1S/C33H23N3O4/c37-32(38)26-18-9-7-16-24(26)30(22-12-3-1-4-13-22)35-28-20-11-21-29(34-28)36-31(23-14-5-2-6-15-23)25-17-8-10-19-27(25)33(39)40/h1-21H,(H,37,38)(H,39,40)/b35-30+,36-31+
InChIKeySDJRUUSQDHJBON-NMGZYESXSA-N
MW525.56 g/mol
LogP6.82
Rot. Bonds8

About 2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid

2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid (PubChem CID 139241806) has the molecular formula C33H23N3O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid
PubChem CID139241806
Molecular FormulaC33H23N3O4
Molecular Weight525.56 g/mol
Exact Mass525.17
IUPAC Name2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid
SMILESO=C(O)c1ccccc1/C(=N/c1cccc(/N=C(\c2ccccc2)c2ccccc2C(=O)O)n1)c1ccccc1
InChIInChI=1S/C33H23N3O4/c37-32(38)26-18-9-7-16-24(26)30(22-12-3-1-4-13-22)35-28-20-11-21-29(34-28)36-31(23-14-5-2-6-15-23)25-17-8-10-19-27(25)33(39)40/h1-21H,(H,37,38)(H,39,40)/b35-30+,36-31+
InChIKeySDJRUUSQDHJBON-NMGZYESXSA-N
XLogP6.82
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid?
The IUPAC name of 2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid (CID 139241806) is 2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid.
What is the SMILES notation for 2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid?
The canonical SMILES for 2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid is O=C(O)c1ccccc1/C(=N/c1cccc(/N=C(\c2ccccc2)c2ccccc2C(=O)O)n1)c1ccccc1.
What is the InChIKey of 2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid?
The InChIKey is SDJRUUSQDHJBON-NMGZYESXSA-N. The full InChI is InChI=1S/C33H23N3O4/c37-32(38)26-18-9-7-16-24(26)30(22-12-3-1-4-13-22)35-28-20-11-21-29(34-28)36-31(23-14-5-2-6-15-23)25-17-8-10-19-27(25)33(39)40/h1-21H,(H,37,38)(H,39,40)/b35-30+,36-31+.
What are the key properties of 2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid?
2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid has a molecular weight of 525.56 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid is sourced from PubChem (CID 139241806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).