5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid

C17H15Cl2N3O2 — CID 141326905

IUPAC5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid
SMILES[N-]=[N+]=NC(c1ccc(Cl)cc1)C(CCC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C17H15Cl2N3O2/c18-13-6-4-11(5-7-13)17(21-22-20)15(8-9-16(23)24)12-2-1-3-14(19)10-12/h1-7,10,15,17H,8-9H2,(H,23,24)
InChIKeyMURSRPJJNQGKNQ-UHFFFAOYSA-N
MW364.23 g/mol
LogP5.99
Rot. Bonds7

About 5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid

5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid (PubChem CID 141326905) has the molecular formula C17H15Cl2N3O2 and a molecular weight of 364.23 g/mol. Its IUPAC name is 5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid
PubChem CID141326905
Molecular FormulaC17H15Cl2N3O2
Molecular Weight364.23 g/mol
Exact Mass363.05
IUPAC Name5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid
SMILES[N-]=[N+]=NC(c1ccc(Cl)cc1)C(CCC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C17H15Cl2N3O2/c18-13-6-4-11(5-7-13)17(21-22-20)15(8-9-16(23)24)12-2-1-3-14(19)10-12/h1-7,10,15,17H,8-9H2,(H,23,24)
InChIKeyMURSRPJJNQGKNQ-UHFFFAOYSA-N
XLogP5.99
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.23
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxypentanoic acid
CID 67999647
(4S)-4-(3-chlorophenyl)-4-phenylbutanoic acid
CID 129383494
(4S,5S)-4-(3-chlorophenyl)-5-(5-chloro-2-pyridinyl)-5-hydroxypentanoic acid
CID 175121808
(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
CID 90046539
3-(3-chlorophenyl)butanoic acid
CID 71683749
(4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid
CID 67999154
(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid
CID 86726383
4-amino-5-[1-(3-chlorophenyl)propylamino]-5-oxopentanoic acid
CID 64896597
ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
4-bromo-5-(3-chlorophenyl)-5-oxopentanoic acid
CID 10357765
5-amino-4-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)pentanoic acid
CID 76834841
(4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid
CID 129154293

Frequently Asked Questions

What is the IUPAC name of 5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid?
The IUPAC name of 5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid (CID 141326905) is 5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid.
What is the SMILES notation for 5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid?
The canonical SMILES for 5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid is [N-]=[N+]=NC(c1ccc(Cl)cc1)C(CCC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid?
The InChIKey is MURSRPJJNQGKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2/c18-13-6-4-11(5-7-13)17(21-22-20)15(8-9-16(23)24)12-2-1-3-14(19)10-12/h1-7,10,15,17H,8-9H2,(H,23,24).
What are the key properties of 5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid?
5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid has a molecular weight of 364.23 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid is sourced from PubChem (CID 141326905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).