2-[4-(4-chlorophenyl)butyl]propanedioic acid

C13H15ClO4 — CID 135387064

IUPAC2-[4-(4-chlorophenyl)butyl]propanedioic acid
SMILESO=C(O)C(CCCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClO4/c14-10-7-5-9(6-8-10)3-1-2-4-11(12(15)16)13(17)18/h5-8,11H,1-4H2,(H,15,16)(H,17,18)
InChIKeyXLCQZUVERJCQFJ-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.84
Rot. Bonds7

About 2-[4-(4-chlorophenyl)butyl]propanedioic acid

2-[4-(4-chlorophenyl)butyl]propanedioic acid (PubChem CID 135387064) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)butyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)butyl]propanedioic acid
PubChem CID135387064
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name2-[4-(4-chlorophenyl)butyl]propanedioic acid
SMILESO=C(O)C(CCCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClO4/c14-10-7-5-9(6-8-10)3-1-2-4-11(12(15)16)13(17)18/h5-8,11H,1-4H2,(H,15,16)(H,17,18)
InChIKeyXLCQZUVERJCQFJ-UHFFFAOYSA-N
XLogP2.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(8-phenyloctyl)propanedioic acid
CID 20544236
ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
CID 23047741
7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid
CID 23047802
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid
CID 67524040
2-chloro-12-(4-chlorophenyl)-10-hydroxydodecanoic acid
CID 174488314
(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid
CID 58633540
7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid
CID 23047733
5-(4-chlorophenyl)pentanoyl fluoride
CID 142840558

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)butyl]propanedioic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)butyl]propanedioic acid (CID 135387064) is 2-[4-(4-chlorophenyl)butyl]propanedioic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)butyl]propanedioic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)butyl]propanedioic acid is O=C(O)C(CCCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)butyl]propanedioic acid?
The InChIKey is XLCQZUVERJCQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c14-10-7-5-9(6-8-10)3-1-2-4-11(12(15)16)13(17)18/h5-8,11H,1-4H2,(H,15,16)(H,17,18).
What are the key properties of 2-[4-(4-chlorophenyl)butyl]propanedioic acid?
2-[4-(4-chlorophenyl)butyl]propanedioic acid has a molecular weight of 270.71 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)butyl]propanedioic acid is sourced from PubChem (CID 135387064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).