iron;methyl 4-(4-methoxycarbonylphenyl)benzoate

C16H14FeO4 — CID 159353152

IUPACiron;methyl 4-(4-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1.[Fe]
InChIInChI=1S/C16H14O4.Fe/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2;/h3-10H,1-2H3;
InChIKeyLHOVKOFSFJZYDS-UHFFFAOYSA-N
MW326.13 g/mol
LogP2.92
Rot. Bonds3

About iron;methyl 4-(4-methoxycarbonylphenyl)benzoate

iron;methyl 4-(4-methoxycarbonylphenyl)benzoate (PubChem CID 159353152) has the molecular formula C16H14FeO4 and a molecular weight of 326.13 g/mol. Its IUPAC name is iron;methyl 4-(4-methoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Nameiron;methyl 4-(4-methoxycarbonylphenyl)benzoate
PubChem CID159353152
Molecular FormulaC16H14FeO4
Molecular Weight326.13 g/mol
Exact Mass326.02
IUPAC Nameiron;methyl 4-(4-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1.[Fe]
InChIInChI=1S/C16H14O4.Fe/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2;/h3-10H,1-2H3;
InChIKeyLHOVKOFSFJZYDS-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
CID 171057424
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644

Frequently Asked Questions

What is the IUPAC name of iron;methyl 4-(4-methoxycarbonylphenyl)benzoate?
The IUPAC name of iron;methyl 4-(4-methoxycarbonylphenyl)benzoate (CID 159353152) is iron;methyl 4-(4-methoxycarbonylphenyl)benzoate.
What is the SMILES notation for iron;methyl 4-(4-methoxycarbonylphenyl)benzoate?
The canonical SMILES for iron;methyl 4-(4-methoxycarbonylphenyl)benzoate is COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1.[Fe].
What is the InChIKey of iron;methyl 4-(4-methoxycarbonylphenyl)benzoate?
The InChIKey is LHOVKOFSFJZYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4.Fe/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2;/h3-10H,1-2H3;.
What are the key properties of iron;methyl 4-(4-methoxycarbonylphenyl)benzoate?
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate has a molecular weight of 326.13 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron;methyl 4-(4-methoxycarbonylphenyl)benzoate is sourced from PubChem (CID 159353152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).