3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid

C15H17BrO5 — CID 77013702

IUPAC3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Br)c1OC1CCOCC1
InChIInChI=1S/C15H17BrO5/c1-19-13-9-10(2-3-14(17)18)8-12(16)15(13)21-11-4-6-20-7-5-11/h2-3,8-9,11H,4-7H2,1H3,(H,17,18)
InChIKeyIJWYPLLGWOHVDU-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.11
Rot. Bonds5

About 3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid

3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid (PubChem CID 77013702) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid
PubChem CID77013702
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Name3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Br)c1OC1CCOCC1
InChIInChI=1S/C15H17BrO5/c1-19-13-9-10(2-3-14(17)18)8-12(16)15(13)21-11-4-6-20-7-5-11/h2-3,8-9,11H,4-7H2,1H3,(H,17,18)
InChIKeyIJWYPLLGWOHVDU-UHFFFAOYSA-N
XLogP3.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid
CID 107739222
3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde
CID 63558544
3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 171146647
3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid
CID 76999106
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
CID 95355313
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]methanol
CID 63936239
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid (CID 77013702) is 3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(Br)c1OC1CCOCC1.
What is the InChIKey of 3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is IJWYPLLGWOHVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-19-13-9-10(2-3-14(17)18)8-12(16)15(13)21-11-4-6-20-7-5-11/h2-3,8-9,11H,4-7H2,1H3,(H,17,18).
What are the key properties of 3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid?
3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid has a molecular weight of 357.20 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77013702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).