(4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate

C18H17IO5 — CID 67378939

IUPAC(4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate
SMILESCOC(=O)c1cc(I)cc(C)c1OC(=O)c1ccc(C)c(C)c1O
InChIInChI=1S/C18H17IO5/c1-9-5-6-13(15(20)11(9)3)18(22)24-16-10(2)7-12(19)8-14(16)17(21)23-4/h5-8,20H,1-4H3
InChIKeyVIGYACUIOKOZMB-UHFFFAOYSA-N
MW440.23 g/mol
LogP3.93
Rot. Bonds3

About (4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate

(4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate (PubChem CID 67378939) has the molecular formula C18H17IO5 and a molecular weight of 440.23 g/mol. Its IUPAC name is (4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate.

Molecular Properties

Compound Name(4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate
PubChem CID67378939
Molecular FormulaC18H17IO5
Molecular Weight440.23 g/mol
Exact Mass440.01
IUPAC Name(4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate
SMILESCOC(=O)c1cc(I)cc(C)c1OC(=O)c1ccc(C)c(C)c1O
InChIInChI=1S/C18H17IO5/c1-9-5-6-13(15(20)11(9)3)18(22)24-16-10(2)7-12(19)8-14(16)17(21)23-4/h5-8,20H,1-4H3
InChIKeyVIGYACUIOKOZMB-UHFFFAOYSA-N
XLogP3.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2-hydroxy-4-methylbenzoate
CID 131421304
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653
methyl 2-hydroxy-3,5-diiodobenzoate
CID 3695482
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
5-iodo-2-methoxy-3-methylbenzoate
CID 131739020
methyl 3-amino-5-iodo-2-methylbenzoate
CID 131332770
methyl 2,5-diacetyloxy-3-methylbenzoate
CID 156852348
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
methyl 3-fluoro-2-hydroxy-4-iodobenzoate
CID 99769876
methyl 2-acetamido-3-hydroxy-4-methylbenzoate
CID 139590400
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794

Frequently Asked Questions

What is the IUPAC name of (4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate?
The IUPAC name of (4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate (CID 67378939) is (4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate.
What is the SMILES notation for (4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate?
The canonical SMILES for (4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate is COC(=O)c1cc(I)cc(C)c1OC(=O)c1ccc(C)c(C)c1O.
What is the InChIKey of (4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate?
The InChIKey is VIGYACUIOKOZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IO5/c1-9-5-6-13(15(20)11(9)3)18(22)24-16-10(2)7-12(19)8-14(16)17(21)23-4/h5-8,20H,1-4H3.
What are the key properties of (4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate?
(4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate has a molecular weight of 440.23 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-2-methoxycarbonyl-6-methylphenyl) 2-hydroxy-3,4-dimethylbenzoate is sourced from PubChem (CID 67378939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).