(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid

C14H16Br2O3 — CID 107739271

IUPAC(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C14H16Br2O3/c1-2-3-4-7-19-14-11(15)8-10(9-12(14)16)5-6-13(17)18/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)/b6-5+
InChIKeyYCPYNUSQWIGZAJ-AATRIKPKSA-N
MW392.09 g/mol
LogP4.88
Rot. Bonds7

About (E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid

(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid (PubChem CID 107739271) has the molecular formula C14H16Br2O3 and a molecular weight of 392.09 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
PubChem CID107739271
Molecular FormulaC14H16Br2O3
Molecular Weight392.09 g/mol
Exact Mass389.95
IUPAC Name(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1c(Br)cc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C14H16Br2O3/c1-2-3-4-7-19-14-11(15)8-10(9-12(14)16)5-6-13(17)18/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)/b6-5+
InChIKeyYCPYNUSQWIGZAJ-AATRIKPKSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 107739237
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 107739337
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid (CID 107739271) is (E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid is CCCCCOc1c(Br)cc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid?
The InChIKey is YCPYNUSQWIGZAJ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16Br2O3/c1-2-3-4-7-19-14-11(15)8-10(9-12(14)16)5-6-13(17)18/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid?
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid has a molecular weight of 392.09 g/mol, XLogP of 4.88, 7 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-4-pentoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 107739271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).