3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid

C14H17IO4 — CID 68720578

IUPAC3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid
SMILESCCCCOc1cc(C=C(OC)C(=O)O)ccc1I
InChIInChI=1S/C14H17IO4/c1-3-4-7-19-12-8-10(5-6-11(12)15)9-13(18-2)14(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyKCXODJRAAOZALV-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.54
Rot. Bonds7

About 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid

3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid (PubChem CID 68720578) has the molecular formula C14H17IO4 and a molecular weight of 376.19 g/mol. Its IUPAC name is 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid
PubChem CID68720578
Molecular FormulaC14H17IO4
Molecular Weight376.19 g/mol
Exact Mass376.02
IUPAC Name3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid
SMILESCCCCOc1cc(C=C(OC)C(=O)O)ccc1I
InChIInChI=1S/C14H17IO4/c1-3-4-7-19-12-8-10(5-6-11(12)15)9-13(18-2)14(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyKCXODJRAAOZALV-UHFFFAOYSA-N
XLogP3.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid 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 (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate
CID 86626090
(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid
CID 69017206
ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate
CID 91243702
(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one
CID 59574924
(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid
CID 71267655
(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid
CID 25164656
(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68724153
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
4-iodo-3-propoxybenzoic acid
CID 68960644
2-butoxy-1-iodo-4-methylbenzene
CID 174551219
(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83951529

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid?
The IUPAC name of 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid (CID 68720578) is 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid.
What is the SMILES notation for 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid?
The canonical SMILES for 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid is CCCCOc1cc(C=C(OC)C(=O)O)ccc1I.
What is the InChIKey of 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid?
The InChIKey is KCXODJRAAOZALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO4/c1-3-4-7-19-12-8-10(5-6-11(12)15)9-13(18-2)14(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid?
3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid has a molecular weight of 376.19 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 68720578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).