(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate

C17H17IO2 — CID 4636381

IUPAC(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(C)C)cc2)cc1I
InChIInChI=1S/C17H17IO2/c1-11(2)13-6-8-15(9-7-13)20-17(19)14-5-4-12(3)16(18)10-14/h4-11H,1-3H3
InChIKeyCDOOYWIBUKHCME-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.94
Rot. Bonds3

About (4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate

(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate (PubChem CID 4636381) has the molecular formula C17H17IO2 and a molecular weight of 380.23 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate
PubChem CID4636381
Molecular FormulaC17H17IO2
Molecular Weight380.23 g/mol
Exact Mass380.03
IUPAC Name(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(C)C)cc2)cc1I
InChIInChI=1S/C17H17IO2/c1-11(2)13-6-8-15(9-7-13)20-17(19)14-5-4-12(3)16(18)10-14/h4-11H,1-3H3
InChIKeyCDOOYWIBUKHCME-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.94
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

bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
(4-propan-2-ylphenyl) 3,5-diacetamidobenzoate
CID 78776038
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate
CID 2071959
(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate
CID 5153696
[4-(hydroxycarbamoylamino)phenyl] 4-propan-2-ylbenzoate
CID 22762252
(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate
CID 23011125
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate?
The IUPAC name of (4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate (CID 4636381) is (4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate?
The canonical SMILES for (4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(C)C)cc2)cc1I.
What is the InChIKey of (4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate?
The InChIKey is CDOOYWIBUKHCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO2/c1-11(2)13-6-8-15(9-7-13)20-17(19)14-5-4-12(3)16(18)10-14/h4-11H,1-3H3.
What are the key properties of (4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate?
(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate has a molecular weight of 380.23 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate is sourced from PubChem (CID 4636381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).