1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene

C12H13Br2IO2 — CID 58718325

IUPAC1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene
SMILESCCCOc1cc(I)c(C=C(Br)Br)cc1OC
InChIInChI=1S/C12H13Br2IO2/c1-3-4-17-11-7-9(15)8(6-12(13)14)5-10(11)16-2/h5-7H,3-4H2,1-2H3
InChIKeyCZLJFJJPKJDXQQ-UHFFFAOYSA-N
MW475.95 g/mol
LogP5.18
Rot. Bonds5

About 1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene

1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene (PubChem CID 58718325) has the molecular formula C12H13Br2IO2 and a molecular weight of 475.95 g/mol. Its IUPAC name is 1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene.

Molecular Properties

Compound Name1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene
PubChem CID58718325
Molecular FormulaC12H13Br2IO2
Molecular Weight475.95 g/mol
Exact Mass473.83
IUPAC Name1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene
SMILESCCCOc1cc(I)c(C=C(Br)Br)cc1OC
InChIInChI=1S/C12H13Br2IO2/c1-3-4-17-11-7-9(15)8(6-12(13)14)5-10(11)16-2/h5-7H,3-4H2,1-2H3
InChIKeyCZLJFJJPKJDXQQ-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.95
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dibromoethenyl)-2-methoxy-1-propoxybenzene
CID 22970780
2,5-dimethoxy-4-propoxybenzaldehyde
CID 614240
1-butoxy-4-(2,2-dibromoethenyl)-2-methoxybenzene
CID 129181829
tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane
CID 53255459
2-fluoro-4-methoxy-5-propoxybenzaldehyde
CID 22145775
4-butoxy-2-iodo-5-methoxybenzoic acid
CID 70657830
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]ethanol
CID 57368753
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335246
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene
CID 102181393
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 3979901

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene?
The IUPAC name of 1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene (CID 58718325) is 1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene.
What is the SMILES notation for 1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene?
The canonical SMILES for 1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene is CCCOc1cc(I)c(C=C(Br)Br)cc1OC.
What is the InChIKey of 1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene?
The InChIKey is CZLJFJJPKJDXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2IO2/c1-3-4-17-11-7-9(15)8(6-12(13)14)5-10(11)16-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene?
1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene has a molecular weight of 475.95 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dibromoethenyl)-2-iodo-5-methoxy-4-propoxybenzene is sourced from PubChem (CID 58718325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).