3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde

C12H13IO3 — CID 1247963

IUPAC3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde
SMILESC=C(C)COc1c(I)cc(C=O)cc1OC
InChIInChI=1S/C12H13IO3/c1-8(2)7-16-12-10(13)4-9(6-14)5-11(12)15-3/h4-6H,1,7H2,2-3H3
InChIKeyFEJBDZLBARSQON-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.07
Rot. Bonds5

About 3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde

3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde (PubChem CID 1247963) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is 3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde.

Molecular Properties

Compound Name3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde
PubChem CID1247963
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Name3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde
SMILESC=C(C)COc1c(I)cc(C=O)cc1OC
InChIInChI=1S/C12H13IO3/c1-8(2)7-16-12-10(13)4-9(6-14)5-11(12)15-3/h4-6H,1,7H2,2-3H3
InChIKeyFEJBDZLBARSQON-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde
CID 176508000
methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356
N-(4-chlorophenyl)-2-(4-formyl-2-iodo-6-methoxyphenoxy)acetamide
CID 17202159
2-(2-fluorophenyl)-4-[[3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2875345
N-(2,5-dimethylphenyl)-2-(4-formyl-2-iodo-6-methoxyphenoxy)acetamide
CID 126259987
3-iodo-5-methoxy-4-(3-phenylprop-2-enoxy)benzaldehyde
CID 2975320
tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
CID 126622091
4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 598181
3-ethoxy-5-iodo-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 165353614
4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 4770099
2-(4-formyl-2,6-diiodophenoxy)acetic acid
CID 4763783
3-ethoxy-4-(2-methylprop-2-enoxy)benzaldehyde
CID 22343686

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde?
The IUPAC name of 3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde (CID 1247963) is 3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde.
What is the SMILES notation for 3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde?
The canonical SMILES for 3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde is C=C(C)COc1c(I)cc(C=O)cc1OC.
What is the InChIKey of 3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde?
The InChIKey is FEJBDZLBARSQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c1-8(2)7-16-12-10(13)4-9(6-14)5-11(12)15-3/h4-6H,1,7H2,2-3H3.
What are the key properties of 3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde?
3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde has a molecular weight of 332.14 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde is sourced from PubChem (CID 1247963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).