methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate

C14H19IO2 — CID 129385998

IUPACmethyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc(CCCCI)cc1
InChIInChI=1S/C14H19IO2/c1-11(14(16)17-2)13-8-6-12(7-9-13)5-3-4-10-15/h6-9,11H,3-5,10H2,1-2H3/t11-/m0/s1
InChIKeyJQGJBEHCHOIXKC-NSHDSACASA-N
MW346.21 g/mol
LogP3.72
Rot. Bonds6

About methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate

methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate (PubChem CID 129385998) has the molecular formula C14H19IO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate
PubChem CID129385998
Molecular FormulaC14H19IO2
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Namemethyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc(CCCCI)cc1
InChIInChI=1S/C14H19IO2/c1-11(14(16)17-2)13-8-6-12(7-9-13)5-3-4-10-15/h6-9,11H,3-5,10H2,1-2H3/t11-/m0/s1
InChIKeyJQGJBEHCHOIXKC-NSHDSACASA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[4-(4-hydroxybutyl)phenyl]propanoate
CID 129363390
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate
CID 25020809
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate
CID 163571659
methyl 2-[4-(propylaminomethyl)phenyl]propanoate
CID 143449140
1,4-bis(4-iodobutyl)benzene
CID 11775071
methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate
CID 129385029
2-(4-butylphenyl)propanamide
CID 90926449
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
CID 605628

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate (CID 129385998) is methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate is COC(=O)[C@@H](C)c1ccc(CCCCI)cc1.
What is the InChIKey of methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate?
The InChIKey is JQGJBEHCHOIXKC-NSHDSACASA-N. The full InChI is InChI=1S/C14H19IO2/c1-11(14(16)17-2)13-8-6-12(7-9-13)5-3-4-10-15/h6-9,11H,3-5,10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate?
methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate has a molecular weight of 346.21 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate is sourced from PubChem (CID 129385998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).