2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid

C14H15ClO5 — CID 22340582

IUPAC2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid
SMILESO=C(CCCCl)c1ccc(CC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H15ClO5/c15-7-1-2-12(16)10-5-3-9(4-6-10)8-11(13(17)18)14(19)20/h3-6,11H,1-2,7-8H2,(H,17,18)(H,19,20)
InChIKeyNNMZNXCWLOUYSX-UHFFFAOYSA-N
MW298.72 g/mol
LogP2.22
Rot. Bonds8

About 2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid

2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid (PubChem CID 22340582) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is 2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid
PubChem CID22340582
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Name2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid
SMILESO=C(CCCCl)c1ccc(CC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H15ClO5/c15-7-1-2-12(16)10-5-3-9(4-6-10)8-11(13(17)18)14(19)20/h3-6,11H,1-2,7-8H2,(H,17,18)(H,19,20)
InChIKeyNNMZNXCWLOUYSX-UHFFFAOYSA-N
XLogP2.22
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
CID 142686097
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane
CID 159698256
7-chloro-1-(4-iodophenyl)heptan-1-one
CID 24723863
6-chloro-1-(4-iodophenyl)hexan-1-one
CID 24723862
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one
CID 70630073
4-chloro-1-(4-cyclobutylphenyl)butan-1-one
CID 116505632
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide
CID 23499856

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid (CID 22340582) is 2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid is O=C(CCCCl)c1ccc(CC(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid?
The InChIKey is NNMZNXCWLOUYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5/c15-7-1-2-12(16)10-5-3-9(4-6-10)8-11(13(17)18)14(19)20/h3-6,11H,1-2,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid?
2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid has a molecular weight of 298.72 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorobutanoyl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 22340582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).