4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid

C23H15Cl2N3O2 — CID 5330509

IUPAC4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2cc(/C=C/c3ccncc3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2N3O2/c24-16-4-6-20(19(25)12-16)28-22-17-5-3-15(2-1-14-7-9-26-10-8-14)11-21(17)27-13-18(22)23(29)30/h1-13H,(H,27,28)(H,29,30)/b2-1+
InChIKeyVYYOCWCZAYKVIM-OWOJBTEDSA-N
MW436.30 g/mol
LogP6.55
Rot. Bonds5

About 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid

4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid (PubChem CID 5330509) has the molecular formula C23H15Cl2N3O2 and a molecular weight of 436.30 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid
PubChem CID5330509
Molecular FormulaC23H15Cl2N3O2
Molecular Weight436.30 g/mol
Exact Mass435.05
IUPAC Name4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2cc(/C=C/c3ccncc3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2N3O2/c24-16-4-6-20(19(25)12-16)28-22-17-5-3-15(2-1-14-7-9-26-10-8-14)11-21(17)27-13-18(22)23(29)30/h1-13H,(H,27,28)(H,29,30)/b2-1+
InChIKeyVYYOCWCZAYKVIM-OWOJBTEDSA-N
XLogP6.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid?
The IUPAC name of 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid (CID 5330509) is 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid?
The canonical SMILES for 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid is O=C(O)c1cnc2cc(/C=C/c3ccncc3)ccc2c1Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid?
The InChIKey is VYYOCWCZAYKVIM-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H15Cl2N3O2/c24-16-4-6-20(19(25)12-16)28-22-17-5-3-15(2-1-14-7-9-26-10-8-14)11-21(17)27-13-18(22)23(29)30/h1-13H,(H,27,28)(H,29,30)/b2-1+.
What are the key properties of 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid?
4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid has a molecular weight of 436.30 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloroanilino)-7-[(E)-2-pyridin-4-ylethenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 5330509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).