methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate

C16H15IO4 — CID 91689901

IUPACmethyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(I)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C16H15IO4/c1-19-14-9-12(16(18)20-2)8-13(17)15(14)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyFSXJMSVIKASULD-UHFFFAOYSA-N
MW398.20 g/mol
LogP3.67
Rot. Bonds5

About methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate

methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate (PubChem CID 91689901) has the molecular formula C16H15IO4 and a molecular weight of 398.20 g/mol. Its IUPAC name is methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
PubChem CID91689901
Molecular FormulaC16H15IO4
Molecular Weight398.20 g/mol
Exact Mass398.00
IUPAC Namemethyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(I)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C16H15IO4/c1-19-14-9-12(16(18)20-2)8-13(17)15(14)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyFSXJMSVIKASULD-UHFFFAOYSA-N
XLogP3.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
3-iodo-5-methoxy-N-methyl-4-phenylmethoxybenzamide
CID 2222138
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride
CID 91682355
4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid
CID 91683343
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
methyl 3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-4-methylbenzoate
CID 16567479
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
1-iodo-4,5-dimethoxy-3-methyl-2-phenylmethoxybenzene
CID 11143485
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate (CID 91689901) is methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate is COC(=O)c1cc(I)c(OCc2ccccc2)c(OC)c1.
What is the InChIKey of methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate?
The InChIKey is FSXJMSVIKASULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IO4/c1-19-14-9-12(16(18)20-2)8-13(17)15(14)21-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate?
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate has a molecular weight of 398.20 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 91689901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).