2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid

C24H15Cl4N3O3 — CID 23647532

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3cc(Cl)nc(Cl)c3)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H15Cl4N3O3/c25-15-2-1-3-16(26)22(15)23(32)30-19(24(33)34)9-12-4-6-17-13(8-12)5-7-18(29-17)14-10-20(27)31-21(28)11-14/h1-8,10-11,19H,9H2,(H,30,32)(H,33,34)
InChIKeyZCPBULLKVOWIPZ-UHFFFAOYSA-N
MW535.21 g/mol
LogP6.34
Rot. Bonds6

About 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid (PubChem CID 23647532) has the molecular formula C24H15Cl4N3O3 and a molecular weight of 535.21 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid
PubChem CID23647532
Molecular FormulaC24H15Cl4N3O3
Molecular Weight535.21 g/mol
Exact Mass532.99
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid
SMILESO=C(NC(Cc1ccc2nc(-c3cc(Cl)nc(Cl)c3)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H15Cl4N3O3/c25-15-2-1-3-16(26)22(15)23(32)30-19(24(33)34)9-12-4-6-17-13(8-12)5-7-18(29-17)14-10-20(27)31-21(28)11-14/h1-8,10-11,19H,9H2,(H,30,32)(H,33,34)
InChIKeyZCPBULLKVOWIPZ-UHFFFAOYSA-N
XLogP6.34
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.21
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid (CID 23647532) is 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid is O=C(NC(Cc1ccc2nc(-c3cc(Cl)nc(Cl)c3)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid?
The InChIKey is ZCPBULLKVOWIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl4N3O3/c25-15-2-1-3-16(26)22(15)23(32)30-19(24(33)34)9-12-4-6-17-13(8-12)5-7-18(29-17)14-10-20(27)31-21(28)11-14/h1-8,10-11,19H,9H2,(H,30,32)(H,33,34).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid?
2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid has a molecular weight of 535.21 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichloro-4-pyridinyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 23647532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).