(2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate

C15H12FIO4 — CID 14629513

IUPAC(2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate
SMILESCOc1cccc(OC(=O)c2c(F)cccc2OC)c1I
InChIInChI=1S/C15H12FIO4/c1-19-10-6-3-5-9(16)13(10)15(18)21-12-8-4-7-11(20-2)14(12)17/h3-8H,1-2H3
InChIKeyRDNCSAJBLJFMFN-UHFFFAOYSA-N
MW402.16 g/mol
LogP3.67
Rot. Bonds4

About (2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate

(2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate (PubChem CID 14629513) has the molecular formula C15H12FIO4 and a molecular weight of 402.16 g/mol. Its IUPAC name is (2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate.

Molecular Properties

Compound Name(2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate
PubChem CID14629513
Molecular FormulaC15H12FIO4
Molecular Weight402.16 g/mol
Exact Mass401.98
IUPAC Name(2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate
SMILESCOc1cccc(OC(=O)c2c(F)cccc2OC)c1I
InChIInChI=1S/C15H12FIO4/c1-19-10-6-3-5-9(16)13(10)15(18)21-12-8-4-7-11(20-2)14(12)17/h3-8H,1-2H3
InChIKeyRDNCSAJBLJFMFN-UHFFFAOYSA-N
XLogP3.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.16
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-fluoro-6-methoxybenzoate
CID 65433073
(2-fluoro-6-methoxyphenyl)-(2-hydroxy-6-methoxyphenyl)methanone
CID 14629523
CID 158943354
CID 158943354
(2-formyl-6-methoxyphenyl) 2-chloro-6-fluorobenzoate
CID 39199800
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
(3,5-difluorophenyl)-(2-fluoro-6-methoxyphenyl)methanone
CID 79020458
2-amino-1-(2-fluoro-6-methoxyphenyl)propan-1-one
CID 83808441
2-fluoro-6-methoxybenzoyl azide
CID 65433072
2-fluoro-N-(4-iodophenyl)-6-methoxybenzamide
CID 65432477
2-fluoro-N-(4-fluoro-2-iodophenyl)-6-methoxybenzamide
CID 79766807
1-(2-fluoro-6-methoxyphenyl)-2-methylsulfanylethanone
CID 65434990
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507

Frequently Asked Questions

What is the IUPAC name of (2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate?
The IUPAC name of (2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate (CID 14629513) is (2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate.
What is the SMILES notation for (2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate?
The canonical SMILES for (2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate is COc1cccc(OC(=O)c2c(F)cccc2OC)c1I.
What is the InChIKey of (2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate?
The InChIKey is RDNCSAJBLJFMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIO4/c1-19-10-6-3-5-9(16)13(10)15(18)21-12-8-4-7-11(20-2)14(12)17/h3-8H,1-2H3.
What are the key properties of (2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate?
(2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate has a molecular weight of 402.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate is sourced from PubChem (CID 14629513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).