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

C14H16F2O3 — CID 100959749

IUPACbutyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C(F)=C(\F)c1ccc(OC)cc1
InChIInChI=1S/C14H16F2O3/c1-3-4-9-19-14(17)13(16)12(15)10-5-7-11(18-2)8-6-10/h5-8H,3-4,9H2,1-2H3/b13-12+
InChIKeyLNFZHRZHJHWMQY-OUKQBFOZSA-N
MW270.27 g/mol
LogP3.65
Rot. Bonds6

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

butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 100959749) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID100959749
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Namebutyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C(F)=C(\F)c1ccc(OC)cc1
InChIInChI=1S/C14H16F2O3/c1-3-4-9-19-14(17)13(16)12(15)10-5-7-11(18-2)8-6-10/h5-8H,3-4,9H2,1-2H3/b13-12+
InChIKeyLNFZHRZHJHWMQY-OUKQBFOZSA-N
XLogP3.65
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 ≤ 53.65
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

(1E,4E)-1,2,4,5-tetrafluoro-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one
CID 6037096
2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 5186455
(E)-2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 6295005
icosyl 4-methoxybenzoate
CID 71438594
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
CID 90282550
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
butyl 3-bromo-4-(4-methoxyphenyl)-4-oxobutanoate
CID 25140764
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene
CID 139790669
methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate
CID 10730196

Frequently Asked Questions

What is the IUPAC name of butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate (CID 100959749) is butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate is CCCCOC(=O)/C(F)=C(\F)c1ccc(OC)cc1.
What is the InChIKey of butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is LNFZHRZHJHWMQY-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-3-4-9-19-14(17)13(16)12(15)10-5-7-11(18-2)8-6-10/h5-8H,3-4,9H2,1-2H3/b13-12+.
What are the key properties of butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate?
butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 270.27 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 100959749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).