ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate

C16H13F2IO3 — CID 137378527

IUPACethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate
SMILESCCOC(=O)c1cc(F)c(OCc2ccccc2)c(F)c1I
InChIInChI=1S/C16H13F2IO3/c1-2-21-16(20)11-8-12(17)15(13(18)14(11)19)22-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyNBQPMZRMOINWGL-UHFFFAOYSA-N
MW418.18 g/mol
LogP4.33
Rot. Bonds5

About ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate

ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate (PubChem CID 137378527) has the molecular formula C16H13F2IO3 and a molecular weight of 418.18 g/mol. Its IUPAC name is ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate.

Molecular Properties

Compound Nameethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate
PubChem CID137378527
Molecular FormulaC16H13F2IO3
Molecular Weight418.18 g/mol
Exact Mass417.99
IUPAC Nameethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate
SMILESCCOC(=O)c1cc(F)c(OCc2ccccc2)c(F)c1I
InChIInChI=1S/C16H13F2IO3/c1-2-21-16(20)11-8-12(17)15(13(18)14(11)19)22-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyNBQPMZRMOINWGL-UHFFFAOYSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.18
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate 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

ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
1,2,3,5-tetrafluoro-4-phenylmethoxybenzene
CID 167523745
ethyl 2-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)acetate
CID 178032262
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
3-amino-1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)propan-1-one
CID 117463633
ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 15057648
ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate
CID 21041174
3,4-difluoro-2-phenylmethoxybenzoic acid
CID 151244602
ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
CID 139603816
diethyl 4-oxo-3-phenylmethoxy-1H-pyridine-2,5-dicarboxylate
CID 129086322

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate?
The IUPAC name of ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate (CID 137378527) is ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate.
What is the SMILES notation for ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate?
The canonical SMILES for ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate is CCOC(=O)c1cc(F)c(OCc2ccccc2)c(F)c1I.
What is the InChIKey of ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate?
The InChIKey is NBQPMZRMOINWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2IO3/c1-2-21-16(20)11-8-12(17)15(13(18)14(11)19)22-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate?
ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate has a molecular weight of 418.18 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate is sourced from PubChem (CID 137378527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).