3-(3-iodo-4-methoxyphenyl)-2-methylpropanal

C11H13IO2 — CID 91884316

IUPAC3-(3-iodo-4-methoxyphenyl)-2-methylpropanal
SMILESCOc1ccc(CC(C)C=O)cc1I
InChIInChI=1S/C11H13IO2/c1-8(7-13)5-9-3-4-11(14-2)10(12)6-9/h3-4,6-8H,5H2,1-2H3
InChIKeyKMGUWYQYIBNOLC-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.68
Rot. Bonds4

About 3-(3-iodo-4-methoxyphenyl)-2-methylpropanal

3-(3-iodo-4-methoxyphenyl)-2-methylpropanal (PubChem CID 91884316) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 3-(3-iodo-4-methoxyphenyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(3-iodo-4-methoxyphenyl)-2-methylpropanal
PubChem CID91884316
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Name3-(3-iodo-4-methoxyphenyl)-2-methylpropanal
SMILESCOc1ccc(CC(C)C=O)cc1I
InChIInChI=1S/C11H13IO2/c1-8(7-13)5-9-3-4-11(14-2)10(12)6-9/h3-4,6-8H,5H2,1-2H3
InChIKeyKMGUWYQYIBNOLC-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-1-methoxy-4-(2-methylpropyl)benzene
CID 153170033
3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanal
CID 83830640
2-iodo-4-[(3-iodo-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 139881431
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene
CID 71345262
3-(2-methoxy-5-methylphenyl)-2-methylpropanal
CID 64666639
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal
CID 87383170
3-(4-bromo-3-methylphenyl)-2-methylpropanal
CID 91884262
3-(4-bromo-2-methoxyphenyl)-2-methylpropanal
CID 91884164
2-chloro-3-(4-methoxy-3-methylphenyl)propanal
CID 62394660
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
CID 90684900

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-4-methoxyphenyl)-2-methylpropanal?
The IUPAC name of 3-(3-iodo-4-methoxyphenyl)-2-methylpropanal (CID 91884316) is 3-(3-iodo-4-methoxyphenyl)-2-methylpropanal.
What is the SMILES notation for 3-(3-iodo-4-methoxyphenyl)-2-methylpropanal?
The canonical SMILES for 3-(3-iodo-4-methoxyphenyl)-2-methylpropanal is COc1ccc(CC(C)C=O)cc1I.
What is the InChIKey of 3-(3-iodo-4-methoxyphenyl)-2-methylpropanal?
The InChIKey is KMGUWYQYIBNOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-8(7-13)5-9-3-4-11(14-2)10(12)6-9/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(3-iodo-4-methoxyphenyl)-2-methylpropanal?
3-(3-iodo-4-methoxyphenyl)-2-methylpropanal has a molecular weight of 304.13 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-4-methoxyphenyl)-2-methylpropanal is sourced from PubChem (CID 91884316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).