2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid

C18H17IO4 — CID 21364662

IUPAC2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
SMILESO=C(O)C(Cc1ccccc1)C(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C18H17IO4/c19-14-8-6-13(7-9-14)11-16(18(22)23)15(17(20)21)10-12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,20,21)(H,22,23)
InChIKeySARMIEHKQGLNIE-UHFFFAOYSA-N
MW424.23 g/mol
LogP3.48
Rot. Bonds7

About 2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid

2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid (PubChem CID 21364662) has the molecular formula C18H17IO4 and a molecular weight of 424.23 g/mol. Its IUPAC name is 2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid.

Molecular Properties

Compound Name2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
PubChem CID21364662
Molecular FormulaC18H17IO4
Molecular Weight424.23 g/mol
Exact Mass424.02
IUPAC Name2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
SMILESO=C(O)C(Cc1ccccc1)C(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C18H17IO4/c19-14-8-6-13(7-9-14)11-16(18(22)23)15(17(20)21)10-12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,20,21)(H,22,23)
InChIKeySARMIEHKQGLNIE-UHFFFAOYSA-N
XLogP3.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-iodobutanedioic acid
CID 18967028
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid
CID 54355080
2-(2-fluorophenyl)-3-(4-iodophenyl)propanoic acid
CID 79439245
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 65477849
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid?
The IUPAC name of 2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid (CID 21364662) is 2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid.
What is the SMILES notation for 2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid?
The canonical SMILES for 2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid is O=C(O)C(Cc1ccccc1)C(Cc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid?
The InChIKey is SARMIEHKQGLNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IO4/c19-14-8-6-13(7-9-14)11-16(18(22)23)15(17(20)21)10-12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid?
2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid has a molecular weight of 424.23 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid is sourced from PubChem (CID 21364662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).