[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate

C18H14F2O4 — CID 122433548

IUPAC[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1=CC=C(c2ccc(OC(=O)C=C)c(F)c2F)CC1
InChIInChI=1S/C18H14F2O4/c1-3-15(21)23-12-7-5-11(6-8-12)13-9-10-14(18(20)17(13)19)24-16(22)4-2/h3-5,7,9-10H,1-2,6,8H2
InChIKeyZLCWNBXVSVBEKG-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.85
Rot. Bonds5

About [4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate

[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate (PubChem CID 122433548) has the molecular formula C18H14F2O4 and a molecular weight of 332.30 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
PubChem CID122433548
Molecular FormulaC18H14F2O4
Molecular Weight332.30 g/mol
Exact Mass332.09
IUPAC Name[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1=CC=C(c2ccc(OC(=O)C=C)c(F)c2F)CC1
InChIInChI=1S/C18H14F2O4/c1-3-15(21)23-12-7-5-11(6-8-12)13-9-10-14(18(20)17(13)19)24-16(22)4-2/h3-5,7,9-10H,1-2,6,8H2
InChIKeyZLCWNBXVSVBEKG-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The IUPAC name of [4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate (CID 122433548) is [4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The canonical SMILES for [4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate is C=CC(=O)OC1=CC=C(c2ccc(OC(=O)C=C)c(F)c2F)CC1.
What is the InChIKey of [4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
The InChIKey is ZLCWNBXVSVBEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O4/c1-3-15(21)23-12-7-5-11(6-8-12)13-9-10-14(18(20)17(13)19)24-16(22)4-2/h3-5,7,9-10H,1-2,6,8H2.
What are the key properties of [4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate?
[4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate has a molecular weight of 332.30 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluoro-4-prop-2-enoyloxyphenyl)cyclohexa-1,3-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 122433548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).