[2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate

C21H17IO2 — CID 615921

IUPAC[2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate
SMILESCc1cccc(-c2ccc(OC(=O)c3ccccc3I)c(C)c2)c1
InChIInChI=1S/C21H17IO2/c1-14-6-5-7-16(12-14)17-10-11-20(15(2)13-17)24-21(23)18-8-3-4-9-19(18)22/h3-13H,1-2H3
InChIKeyGCEXAQPUXDLMTO-UHFFFAOYSA-N
MW428.27 g/mol
LogP5.79
Rot. Bonds3

About [2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate

[2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate (PubChem CID 615921) has the molecular formula C21H17IO2 and a molecular weight of 428.27 g/mol. Its IUPAC name is [2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate
PubChem CID615921
Molecular FormulaC21H17IO2
Molecular Weight428.27 g/mol
Exact Mass428.03
IUPAC Name[2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate
SMILESCc1cccc(-c2ccc(OC(=O)c3ccccc3I)c(C)c2)c1
InChIInChI=1S/C21H17IO2/c1-14-6-5-7-16(12-14)17-10-11-20(15(2)13-17)24-21(23)18-8-3-4-9-19(18)22/h3-13H,1-2H3
InChIKeyGCEXAQPUXDLMTO-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.27
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate
CID 787330
formaldehyde;bis(1-methoxy-2-methyl-4-(3-methylphenyl)benzene)
CID 175275695
(2-bromo-4-phenylphenyl) 2-methylbenzoate
CID 4960503
[2-methyl-4-(4-methylphenyl)phenyl] 2,3,4,5-tetrafluorobenzoate
CID 2470959
(4-chloronaphthalen-1-yl) 2-iodobenzoate
CID 7919991
phenyl 2-iodobenzoate
CID 11416063
2-methyl-5-(3-methylphenyl)benzoic acid
CID 65309585
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate
CID 126257735
2-[2-methyl-4-(3-methylphenyl)phenoxy]ethanamine
CID 163408322
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate?
The IUPAC name of [2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate (CID 615921) is [2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate.
What is the SMILES notation for [2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate?
The canonical SMILES for [2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate is Cc1cccc(-c2ccc(OC(=O)c3ccccc3I)c(C)c2)c1.
What is the InChIKey of [2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate?
The InChIKey is GCEXAQPUXDLMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IO2/c1-14-6-5-7-16(12-14)17-10-11-20(15(2)13-17)24-21(23)18-8-3-4-9-19(18)22/h3-13H,1-2H3.
What are the key properties of [2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate?
[2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate has a molecular weight of 428.27 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate is sourced from PubChem (CID 615921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).