(E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid

C15H19BrO3 — CID 82928340

IUPAC(E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid
SMILESCCC(CC)COc1ccc(Br)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19BrO3/c1-3-11(4-2)10-19-13-6-7-14(16)12(9-13)5-8-15(17)18/h5-9,11H,3-4,10H2,1-2H3,(H,17,18)/b8-5+
InChIKeyCHNRQSDLSYHWHY-VMPITWQZSA-N
MW327.22 g/mol
LogP4.36
Rot. Bonds7

About (E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid

(E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid (PubChem CID 82928340) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is (E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid
PubChem CID82928340
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name(E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid
SMILESCCC(CC)COc1ccc(Br)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19BrO3/c1-3-11(4-2)10-19-13-6-7-14(16)12(9-13)5-8-15(17)18/h5-9,11H,3-4,10H2,1-2H3,(H,17,18)/b8-5+
InChIKeyCHNRQSDLSYHWHY-VMPITWQZSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.36
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

(E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514453
(E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid
CID 68864480
(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
CID 85469362
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837136
(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 118994479
1-[3-(2-ethylbutoxy)phenyl]ethanone
CID 82927221
(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 119015591
(E)-3-[2-(2,2-difluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 60923213
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid (CID 82928340) is (E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid is CCC(CC)COc1ccc(Br)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid?
The InChIKey is CHNRQSDLSYHWHY-VMPITWQZSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-3-11(4-2)10-19-13-6-7-14(16)12(9-13)5-8-15(17)18/h5-9,11H,3-4,10H2,1-2H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid has a molecular weight of 327.22 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bromo-5-(2-ethylbutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 82928340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).