3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid

C29H25Cl2N3O4 — CID 71060029

IUPAC3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NCCC(=O)O)nc2)c(CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)c1
InChIInChI=1S/C29H25Cl2N3O4/c1-38-23-8-10-24(19-4-11-27(34-16-19)29(37)32-13-12-28(35)36)20(14-23)17-33-22-6-2-18(3-7-22)25-9-5-21(30)15-26(25)31/h2-11,14-16,33H,12-13,17H2,1H3,(H,32,37)(H,35,36)
InChIKeyVGXQAXSGHSTQTF-UHFFFAOYSA-N
MW550.44 g/mol
LogP6.55
Rot. Bonds10

About 3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060029) has the molecular formula C29H25Cl2N3O4 and a molecular weight of 550.44 g/mol. Its IUPAC name is 3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71060029
Molecular FormulaC29H25Cl2N3O4
Molecular Weight550.44 g/mol
Exact Mass549.12
IUPAC Name3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NCCC(=O)O)nc2)c(CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)c1
InChIInChI=1S/C29H25Cl2N3O4/c1-38-23-8-10-24(19-4-11-27(34-16-19)29(37)32-13-12-28(35)36)20(14-23)17-33-22-6-2-18(3-7-22)25-9-5-21(30)15-26(25)31/h2-11,14-16,33H,12-13,17H2,1H3,(H,32,37)(H,35,36)
InChIKeyVGXQAXSGHSTQTF-UHFFFAOYSA-N
XLogP6.55
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060029) is 3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid is COc1ccc(-c2ccc(C(=O)NCCC(=O)O)nc2)c(CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)c1.
What is the InChIKey of 3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is VGXQAXSGHSTQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O4/c1-38-23-8-10-24(19-4-11-27(34-16-19)29(37)32-13-12-28(35)36)20(14-23)17-33-22-6-2-18(3-7-22)25-9-5-21(30)15-26(25)31/h2-11,14-16,33H,12-13,17H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 550.44 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[[4-(2,4-dichlorophenyl)anilino]methyl]-4-methoxyphenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).