bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine

C42H40N4O4 — CID 139205083

IUPACbis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.Cc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIInChI=1S/2C15H15NO2.C12H10N2/c2*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*3-9,16H,1-2H3,(H,17,18);1-10H/b;;2-1+
InChIKeyYVPBHZFURHYFBP-WXXKFALUSA-N
MW664.81 g/mol
LogP10.14
Rot. Bonds8

About bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine

bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139205083) has the molecular formula C42H40N4O4 and a molecular weight of 664.81 g/mol. Its IUPAC name is bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Namebis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139205083
Molecular FormulaC42H40N4O4
Molecular Weight664.81 g/mol
Exact Mass664.30
IUPAC Namebis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.Cc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIInChI=1S/2C15H15NO2.C12H10N2/c2*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*3-9,16H,1-2H3,(H,17,18);1-10H/b;;2-1+
InChIKeyYVPBHZFURHYFBP-WXXKFALUSA-N
XLogP10.14
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 510.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139205083) is bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.Cc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1cccc(Nc2ccccc2C(=O)O)c1C.
What is the InChIKey of bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is YVPBHZFURHYFBP-WXXKFALUSA-N. The full InChI is InChI=1S/2C15H15NO2.C12H10N2/c2*1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*3-9,16H,1-2H3,(H,17,18);1-10H/b;;2-1+.
What are the key properties of bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine?
bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 664.81 g/mol, XLogP of 10.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139205083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).