(5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate

C18H19IO3 — CID 23010933

IUPAC(5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1I
InChIInChI=1S/C18H19IO3/c1-11(2)14-7-5-12(3)9-17(14)22-18(20)13-6-8-16(21-4)15(19)10-13/h5-11H,1-4H3
InChIKeyLFFHKTFRGDLLAG-UHFFFAOYSA-N
MW410.25 g/mol
LogP4.95
Rot. Bonds4

About (5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate

(5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate (PubChem CID 23010933) has the molecular formula C18H19IO3 and a molecular weight of 410.25 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate
PubChem CID23010933
Molecular FormulaC18H19IO3
Molecular Weight410.25 g/mol
Exact Mass410.04
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1I
InChIInChI=1S/C18H19IO3/c1-11(2)14-7-5-12(3)9-17(14)22-18(20)13-6-8-16(21-4)15(19)10-13/h5-11H,1-4H3
InChIKeyLFFHKTFRGDLLAG-UHFFFAOYSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(5-methyl-2-propan-2-ylphenyl) 4-(difluoromethoxy)benzoate
CID 2461110
(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-dipropoxybenzoate
CID 142647275
(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate
CID 11081570
(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate
CID 5153696
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
[4-bromo-2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4182018
3,4-dimethoxy-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4923561
(2-methoxy-4-methylphenyl) 4-(difluoromethoxy)benzoate
CID 78780409
(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
CID 23010939

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate (CID 23010933) is (5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate is COc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1I.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate?
The InChIKey is LFFHKTFRGDLLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IO3/c1-11(2)14-7-5-12(3)9-17(14)22-18(20)13-6-8-16(21-4)15(19)10-13/h5-11H,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate?
(5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate has a molecular weight of 410.25 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 3-iodo-4-methoxybenzoate is sourced from PubChem (CID 23010933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).