(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid

C15H18Br2O4 — CID 107739339

IUPAC(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
SMILESCCCCOCCOc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C15H18Br2O4/c1-2-3-6-20-7-8-21-15-12(16)9-11(10-13(15)17)4-5-14(18)19/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)/b5-4+
InChIKeyBSEMAPGWBRFERZ-SNAWJCMRSA-N
MW422.11 g/mol
LogP4.50
Rot. Bonds9

About (E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid

(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 107739339) has the molecular formula C15H18Br2O4 and a molecular weight of 422.11 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
PubChem CID107739339
Molecular FormulaC15H18Br2O4
Molecular Weight422.11 g/mol
Exact Mass419.96
IUPAC Name(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
SMILESCCCCOCCOc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C15H18Br2O4/c1-2-3-6-20-7-8-21-15-12(16)9-11(10-13(15)17)4-5-14(18)19/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)/b5-4+
InChIKeyBSEMAPGWBRFERZ-SNAWJCMRSA-N
XLogP4.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.11
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 107739237
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate
CID 7832383
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750
(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 107739337

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid (CID 107739339) is (E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid is CCCCOCCOc1c(Br)cc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is BSEMAPGWBRFERZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18Br2O4/c1-2-3-6-20-7-8-21-15-12(16)9-11(10-13(15)17)4-5-14(18)19/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 422.11 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107739339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).