4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid

C19H21IO4 — CID 146688577

IUPAC4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid
SMILESCCCOc1cc(C(=O)O)ccc1-c1ccc(OCCI)c(C)c1
InChIInChI=1S/C19H21IO4/c1-3-9-23-18-12-15(19(21)22)4-6-16(18)14-5-7-17(13(2)11-14)24-10-8-20/h4-7,11-12H,3,8-10H2,1-2H3,(H,21,22)
InChIKeyQBWFATTVXQSODV-UHFFFAOYSA-N
MW440.28 g/mol
LogP4.96
Rot. Bonds8

About 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid

4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid (PubChem CID 146688577) has the molecular formula C19H21IO4 and a molecular weight of 440.28 g/mol. Its IUPAC name is 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid.

Molecular Properties

Compound Name4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid
PubChem CID146688577
Molecular FormulaC19H21IO4
Molecular Weight440.28 g/mol
Exact Mass440.05
IUPAC Name4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid
SMILESCCCOc1cc(C(=O)O)ccc1-c1ccc(OCCI)c(C)c1
InChIInChI=1S/C19H21IO4/c1-3-9-23-18-12-15(19(21)22)4-6-16(18)14-5-7-17(13(2)11-14)24-10-8-20/h4-7,11-12H,3,8-10H2,1-2H3,(H,21,22)
InChIKeyQBWFATTVXQSODV-UHFFFAOYSA-N
XLogP4.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic 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

4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid
CID 163874760
3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid
CID 148556940
4-iodo-3-propoxybenzoic acid
CID 68960644
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
2-ethoxy-4-(3-methyl-4-propoxyphenyl)benzoic acid
CID 71083072
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
3-hydroxy-4-(4-methoxy-3-methylphenyl)benzoic acid
CID 53226280
4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid
CID 147938385
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid?
The IUPAC name of 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid (CID 146688577) is 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid.
What is the SMILES notation for 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid?
The canonical SMILES for 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid is CCCOc1cc(C(=O)O)ccc1-c1ccc(OCCI)c(C)c1.
What is the InChIKey of 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid?
The InChIKey is QBWFATTVXQSODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IO4/c1-3-9-23-18-12-15(19(21)22)4-6-16(18)14-5-7-17(13(2)11-14)24-10-8-20/h4-7,11-12H,3,8-10H2,1-2H3,(H,21,22).
What are the key properties of 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid?
4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid has a molecular weight of 440.28 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid is sourced from PubChem (CID 146688577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).