3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid

C15H17BrO4 — CID 77034145

IUPAC3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
SMILESC=CCCCOc1c(Br)cc(C=CC(=O)O)cc1OC
InChIInChI=1S/C15H17BrO4/c1-3-4-5-8-20-15-12(16)9-11(6-7-14(17)18)10-13(15)19-2/h3,6-7,9-10H,1,4-5,8H2,2H3,(H,17,18)
InChIKeySOGLICLXIZSBJD-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.90
Rot. Bonds8

About 3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid

3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid (PubChem CID 77034145) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
PubChem CID77034145
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
SMILESC=CCCCOc1c(Br)cc(C=CC(=O)O)cc1OC
InChIInChI=1S/C15H17BrO4/c1-3-4-5-8-20-15-12(16)9-11(6-7-14(17)18)10-13(15)19-2/h3,6-7,9-10H,1,4-5,8H2,2H3,(H,17,18)
InChIKeySOGLICLXIZSBJD-UHFFFAOYSA-N
XLogP3.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 77034144
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823
(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
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate
CID 7832383
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 42263151

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid (CID 77034145) is 3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid is C=CCCCOc1c(Br)cc(C=CC(=O)O)cc1OC.
What is the InChIKey of 3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid?
The InChIKey is SOGLICLXIZSBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-3-4-5-8-20-15-12(16)9-11(6-7-14(17)18)10-13(15)19-2/h3,6-7,9-10H,1,4-5,8H2,2H3,(H,17,18).
What are the key properties of 3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid?
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid has a molecular weight of 341.20 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 77034145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).