butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate

C13H15FO3 — CID 77267688

IUPACbutyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(O)c(F)c1
InChIInChI=1S/C13H15FO3/c1-2-3-8-17-13(16)7-5-10-4-6-12(15)11(14)9-10/h4-7,9,15H,2-3,8H2,1H3
InChIKeyQPOSVAMEZXEEGM-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.89
Rot. Bonds5

About butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate

butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate (PubChem CID 77267688) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
PubChem CID77267688
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Namebutyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(O)c(F)c1
InChIInChI=1S/C13H15FO3/c1-2-3-8-17-13(16)7-5-10-4-6-12(15)11(14)9-10/h4-7,9,15H,2-3,8H2,1H3
InChIKeyQPOSVAMEZXEEGM-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
CID 66733998
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate (CID 77267688) is butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate is CCCCOC(=O)C=Cc1ccc(O)c(F)c1.
What is the InChIKey of butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate?
The InChIKey is QPOSVAMEZXEEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-2-3-8-17-13(16)7-5-10-4-6-12(15)11(14)9-10/h4-7,9,15H,2-3,8H2,1H3.
What are the key properties of butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate?
butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate has a molecular weight of 238.26 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 77267688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).