5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid

C18H17IO3 — CID 22010517

IUPAC5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid
SMILESCc1ccccc1C(CCC(=O)O)C(=O)c1cccc(I)c1
InChIInChI=1S/C18H17IO3/c1-12-5-2-3-8-15(12)16(9-10-17(20)21)18(22)13-6-4-7-14(19)11-13/h2-8,11,16H,9-10H2,1H3,(H,20,21)
InChIKeyHAWJVKRRIKSNEF-UHFFFAOYSA-N
MW408.24 g/mol
LogP4.43
Rot. Bonds6

About 5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid

5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid (PubChem CID 22010517) has the molecular formula C18H17IO3 and a molecular weight of 408.24 g/mol. Its IUPAC name is 5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid
PubChem CID22010517
Molecular FormulaC18H17IO3
Molecular Weight408.24 g/mol
Exact Mass408.02
IUPAC Name5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid
SMILESCc1ccccc1C(CCC(=O)O)C(=O)c1cccc(I)c1
InChIInChI=1S/C18H17IO3/c1-12-5-2-3-8-15(12)16(9-10-17(20)21)18(22)13-6-4-7-14(19)11-13/h2-8,11,16H,9-10H2,1H3,(H,20,21)
InChIKeyHAWJVKRRIKSNEF-UHFFFAOYSA-N
XLogP4.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
CID 10692031
(4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
CID 70223766
5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid
CID 22010320
(4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
CID 70225916
2-(2-methylphenyl)hexanedioic acid
CID 135381848
(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 70223821
ethane;1-(3-iodophenyl)-2-methylpropan-1-one
CID 91347191
1-iodo-3-(2-methylphenyl)benzene;propanoic acid
CID 69038282
(4S)-5-[3-[(2-methoxyphenyl)methoxy]phenyl]-5-oxo-4-phenylpentanoic acid
CID 70225759
2-methoxy-2-(2-methylphenyl)-1-phenylethanone
CID 71321553
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463
5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid
CID 67621388

Frequently Asked Questions

What is the IUPAC name of 5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid (CID 22010517) is 5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid is Cc1ccccc1C(CCC(=O)O)C(=O)c1cccc(I)c1.
What is the InChIKey of 5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid?
The InChIKey is HAWJVKRRIKSNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IO3/c1-12-5-2-3-8-15(12)16(9-10-17(20)21)18(22)13-6-4-7-14(19)11-13/h2-8,11,16H,9-10H2,1H3,(H,20,21).
What are the key properties of 5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid?
5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid has a molecular weight of 408.24 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 22010517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).