(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid

C12H12Br2O3 — CID 19619468

IUPAC(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCC(C)Oc1c(Br)cc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C12H12Br2O3/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)/b4-3+
InChIKeyQSKMFLBRXPQLMH-ONEGZZNKSA-N
MW364.03 g/mol
LogP4.10
Rot. Bonds4

About (E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid

(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid (PubChem CID 19619468) has the molecular formula C12H12Br2O3 and a molecular weight of 364.03 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid
PubChem CID19619468
Molecular FormulaC12H12Br2O3
Molecular Weight364.03 g/mol
Exact Mass361.92
IUPAC Name(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid
SMILESCC(C)Oc1c(Br)cc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C12H12Br2O3/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)/b4-3+
InChIKeyQSKMFLBRXPQLMH-ONEGZZNKSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.03
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 53401820
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
(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
(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazine
CID 168530791
(E)-3-[5-bromo-3-methyl-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 115962451
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid (CID 19619468) is (E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid is CC(C)Oc1c(Br)cc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid?
The InChIKey is QSKMFLBRXPQLMH-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12Br2O3/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)/b4-3+.
What are the key properties of (E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid?
(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid has a molecular weight of 364.03 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 19619468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).