[2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate

C19H15F3O4 — CID 146330916

IUPAC[2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate
SMILESC=C(C)CCC(=O)Oc1ccc(-c2ccc(OC=O)cc2F)c(F)c1F
InChIInChI=1S/C19H15F3O4/c1-11(2)3-8-17(24)26-16-7-6-14(18(21)19(16)22)13-5-4-12(25-10-23)9-15(13)20/h4-7,9-10H,1,3,8H2,2H3
InChIKeyFSLSBYYYZIMSCT-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.57
Rot. Bonds7

About [2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate

[2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate (PubChem CID 146330916) has the molecular formula C19H15F3O4 and a molecular weight of 364.32 g/mol. Its IUPAC name is [2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate.

Molecular Properties

Compound Name[2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate
PubChem CID146330916
Molecular FormulaC19H15F3O4
Molecular Weight364.32 g/mol
Exact Mass364.09
IUPAC Name[2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate
SMILESC=C(C)CCC(=O)Oc1ccc(-c2ccc(OC=O)cc2F)c(F)c1F
InChIInChI=1S/C19H15F3O4/c1-11(2)3-8-17(24)26-16-7-6-14(18(21)19(16)22)13-5-4-12(25-10-23)9-15(13)20/h4-7,9-10H,1,3,8H2,2H3
InChIKeyFSLSBYYYZIMSCT-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate?
The IUPAC name of [2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate (CID 146330916) is [2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate.
What is the SMILES notation for [2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate?
The canonical SMILES for [2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate is C=C(C)CCC(=O)Oc1ccc(-c2ccc(OC=O)cc2F)c(F)c1F.
What is the InChIKey of [2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate?
The InChIKey is FSLSBYYYZIMSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O4/c1-11(2)3-8-17(24)26-16-7-6-14(18(21)19(16)22)13-5-4-12(25-10-23)9-15(13)20/h4-7,9-10H,1,3,8H2,2H3.
What are the key properties of [2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate?
[2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate has a molecular weight of 364.32 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(2-fluoro-4-formyloxyphenyl)phenyl] 4-methylpent-4-enoate is sourced from PubChem (CID 146330916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).