3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid

C17H17IO4 — CID 157224602

IUPAC3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid
SMILESCCc1c(I)c(C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C17H17IO4/c1-3-12-15(18)13(17(19)20)9-14(21-2)16(12)22-10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyKKEFWBMCWNCFHY-UHFFFAOYSA-N
MW412.22 g/mol
LogP4.14
Rot. Bonds6

About 3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid

3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid (PubChem CID 157224602) has the molecular formula C17H17IO4 and a molecular weight of 412.22 g/mol. Its IUPAC name is 3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid
PubChem CID157224602
Molecular FormulaC17H17IO4
Molecular Weight412.22 g/mol
Exact Mass412.02
IUPAC Name3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid
SMILESCCc1c(I)c(C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C17H17IO4/c1-3-12-15(18)13(17(19)20)9-14(21-2)16(12)22-10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyKKEFWBMCWNCFHY-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
1-(1,4,6,8-tetramethoxy-5-phenylmethoxynaphthalen-2-yl)ethanone
CID 11596386
1-iodo-4,5-dimethoxy-3-methyl-2-phenylmethoxybenzene
CID 11143485
3-iodo-5-methoxy-N-methyl-4-phenylmethoxybenzamide
CID 2222138
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
3-chloro-2-ethyl-4-phenylmethoxybenzoic acid
CID 67182822
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid (CID 157224602) is 3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid is CCc1c(I)c(C(=O)O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid?
The InChIKey is KKEFWBMCWNCFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO4/c1-3-12-15(18)13(17(19)20)9-14(21-2)16(12)22-10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid?
3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid has a molecular weight of 412.22 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 157224602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).