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

C14H14Br2O3 — CID 107739222

IUPAC(E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)c(OC2CCCC2)c(Br)c1
InChIInChI=1S/C14H14Br2O3/c15-11-7-9(5-6-13(17)18)8-12(16)14(11)19-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,17,18)/b6-5+
InChIKeyZBTBOYLOURRSJW-AATRIKPKSA-N
MW390.07 g/mol
LogP4.63
Rot. Bonds4

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

(E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid (PubChem CID 107739222) has the molecular formula C14H14Br2O3 and a molecular weight of 390.07 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid
PubChem CID107739222
Molecular FormulaC14H14Br2O3
Molecular Weight390.07 g/mol
Exact Mass387.93
IUPAC Name(E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)c(OC2CCCC2)c(Br)c1
InChIInChI=1S/C14H14Br2O3/c15-11-7-9(5-6-13(17)18)8-12(16)14(11)19-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,17,18)/b6-5+
InChIKeyZBTBOYLOURRSJW-AATRIKPKSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.07
LogP ≤ 54.63
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

2-[3,5-Dibromo-4-(hexyloxy)phenyl]acetic acid
CID 11153607
3-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]propanoic Acid
CID 11281247
3-[3,5-Dibromo-4-(hexyloxy)phenyl]propanoic acid
CID 11350323
3-{3,5-Dibromo-4-[(3-bromophenyl)methoxy]phenyl}propanoic acid
CID 16730429
(2-Bromo-4-methylphenoxy)acetic acid
CID 334083
3-[4-(Benzyloxy)-3,5-dibromophenyl]propanoic acid
CID 23648092
2-(3,5-Dibromo-4-butoxyphenyl)acetic acid
CID 9925361
2-[3,5-Dibromo-4-(pentyloxy)phenyl]acetic acid
CID 11291923
3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic Acid
CID 11395277
2-(3,5-Dibromo-4-cyclohexyloxyphenyl)acetic acid
CID 44445716
3-(3,5-Dibromo-4-cyclohexyloxyphenyl)propanoic acid
CID 44445719
(2,6-Dibromo-4-methylphenoxy)acetic acid
CID 262245

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid (CID 107739222) is (E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)c(OC2CCCC2)c(Br)c1.
What is the InChIKey of (E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid?
The InChIKey is ZBTBOYLOURRSJW-AATRIKPKSA-N. The full InChI is InChI=1S/C14H14Br2O3/c15-11-7-9(5-6-13(17)18)8-12(16)14(11)19-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,17,18)/b6-5+.
What are the key properties of (E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid?
(E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid has a molecular weight of 390.07 g/mol, XLogP of 4.63, 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-4-cyclopentyloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 107739222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).