3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid

C12H12BrIO3 — CID 53401820

IUPAC3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCC(C)Oc1c(I)cc(Br)cc1C=CC(=O)O
InChIInChI=1S/C12H12BrIO3/c1-7(2)17-12-8(3-4-11(15)16)5-9(13)6-10(12)14/h3-7H,1-2H3,(H,15,16)
InChIKeyGDSTWLDMBVOAKB-UHFFFAOYSA-N
MW411.03 g/mol
LogP3.94
Rot. Bonds4

About 3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid

3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 53401820) has the molecular formula C12H12BrIO3 and a molecular weight of 411.03 g/mol. Its IUPAC name is 3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid
PubChem CID53401820
Molecular FormulaC12H12BrIO3
Molecular Weight411.03 g/mol
Exact Mass409.90
IUPAC Name3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCC(C)Oc1c(I)cc(Br)cc1C=CC(=O)O
InChIInChI=1S/C12H12BrIO3/c1-7(2)17-12-8(3-4-11(15)16)5-9(13)6-10(12)14/h3-7H,1-2H3,(H,15,16)
InChIKeyGDSTWLDMBVOAKB-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.03
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19619468
(E)-3-[5-bromo-2-(1-cyanoethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621462
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 898902
(E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid
CID 171033491
(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 115962451
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
CID 43147751
3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid
CID 70019148
(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621442
3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
CID 77020753
5-bromo-3-methyl-2-propan-2-yloxybenzaldehyde
CID 83901418

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid (CID 53401820) is 3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid is CC(C)Oc1c(I)cc(Br)cc1C=CC(=O)O.
What is the InChIKey of 3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is GDSTWLDMBVOAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIO3/c1-7(2)17-12-8(3-4-11(15)16)5-9(13)6-10(12)14/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid?
3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 411.03 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 53401820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).