methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate

C16H14IO4- — CID 58887058

IUPACmethyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate
SMILESCOC(=O)c1cccc([I-]c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C16H14IO4/c1-11(18)21-15-8-4-7-14(10-15)17-13-6-3-5-12(9-13)16(19)20-2/h3-10H,1-2H3/q-1
InChIKeyMJCBSHWCNDXWTM-UHFFFAOYSA-N
MW397.19 g/mol
LogP-0.47
Rot. Bonds4

About methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate

methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate (PubChem CID 58887058) has the molecular formula C16H14IO4- and a molecular weight of 397.19 g/mol. Its IUPAC name is methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate
PubChem CID58887058
Molecular FormulaC16H14IO4-
Molecular Weight397.19 g/mol
Exact Mass396.99
IUPAC Namemethyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate
SMILESCOC(=O)c1cccc([I-]c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C16H14IO4/c1-11(18)21-15-8-4-7-14(10-15)17-13-6-3-5-12(9-13)16(19)20-2/h3-10H,1-2H3/q-1
InChIKeyMJCBSHWCNDXWTM-UHFFFAOYSA-N
XLogP-0.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 5-0.47
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

methyl 3-acetyloxybenzoate
CID 577969
methyl 3-carbamoyloxybenzoate
CID 795113
hydrazinyl 3-acetyloxybenzoate
CID 70292592
CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-acetylbenzoate
CID 15094405
methyl 3,5-diacetyloxybenzoate
CID 7474700
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
CID 59716384
CID 59716384
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate?
The IUPAC name of methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate (CID 58887058) is methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate.
What is the SMILES notation for methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate?
The canonical SMILES for methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate is COC(=O)c1cccc([I-]c2cccc(OC(C)=O)c2)c1.
What is the InChIKey of methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate?
The InChIKey is MJCBSHWCNDXWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IO4/c1-11(18)21-15-8-4-7-14(10-15)17-13-6-3-5-12(9-13)16(19)20-2/h3-10H,1-2H3/q-1.
What are the key properties of methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate?
methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate has a molecular weight of 397.19 g/mol, XLogP of -0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate is sourced from PubChem (CID 58887058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).