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

C14H13Br2NO3 — CID 107739237

IUPAC(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
SMILESN#CCCCCOc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C14H13Br2NO3/c15-11-8-10(4-5-13(18)19)9-12(16)14(11)20-7-3-1-2-6-17/h4-5,8-9H,1-3,7H2,(H,18,19)/b5-4+
InChIKeyPEGGAPRYBUNEOV-SNAWJCMRSA-N
MW403.07 g/mol
LogP4.38
Rot. Bonds7

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

(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid (PubChem CID 107739237) has the molecular formula C14H13Br2NO3 and a molecular weight of 403.07 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
PubChem CID107739237
Molecular FormulaC14H13Br2NO3
Molecular Weight403.07 g/mol
Exact Mass400.93
IUPAC Name(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
SMILESN#CCCCCOc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C14H13Br2NO3/c15-11-8-10(4-5-13(18)19)9-12(16)14(11)20-7-3-1-2-6-17/h4-5,8-9H,1-3,7H2,(H,18,19)/b5-4+
InChIKeyPEGGAPRYBUNEOV-SNAWJCMRSA-N
XLogP4.38
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.07
LogP ≤ 54.38
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-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
(E)-3-[4-(4-cyanobutoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692204
(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid
CID 107739221
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 107739337
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
CID 107739217

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid (CID 107739237) is (E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid is N#CCCCCOc1c(Br)cc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid?
The InChIKey is PEGGAPRYBUNEOV-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H13Br2NO3/c15-11-8-10(4-5-13(18)19)9-12(16)14(11)20-7-3-1-2-6-17/h4-5,8-9H,1-3,7H2,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid?
(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid has a molecular weight of 403.07 g/mol, XLogP of 4.38, 7 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-(4-cyanobutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107739237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).