butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate

C14H16F2O3 — CID 66733763

IUPACbutyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C14H16F2O3/c1-3-4-7-19-13(17)6-5-10-8-11(15)14(18-2)12(16)9-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyYHVRHXOAPGUIQT-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.33
Rot. Bonds6

About butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate

butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 66733763) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID66733763
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Namebutyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1cc(F)c(OC)c(F)c1
InChIInChI=1S/C14H16F2O3/c1-3-4-7-19-13(17)6-5-10-8-11(15)14(18-2)12(16)9-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyYHVRHXOAPGUIQT-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
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

butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
CID 66733998
butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
CID 77267688
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573
3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794956
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 66734188
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate (CID 66733763) is butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate is CCCCOC(=O)C=Cc1cc(F)c(OC)c(F)c1.
What is the InChIKey of butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is YHVRHXOAPGUIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-3-4-7-19-13(17)6-5-10-8-11(15)14(18-2)12(16)9-10/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate?
butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 270.27 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 66733763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).