[4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate

C28H25F3O4 — CID 23527506

IUPAC[4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(F)(F)Oc2ccc3c(c2)Cc2cc(OCCCCC)ccc2-3)cc1F
InChIInChI=1S/C28H25F3O4/c1-3-5-6-13-33-21-8-10-23-18(15-21)14-19-16-22(9-11-24(19)23)35-28(30,31)20-7-12-26(25(29)17-20)34-27(32)4-2/h4,7-12,15-17H,2-3,5-6,13-14H2,1H3
InChIKeyQYYPDHIQVPSWHP-UHFFFAOYSA-N
MW482.50 g/mol
LogP7.19
Rot. Bonds10

About [4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate

[4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate (PubChem CID 23527506) has the molecular formula C28H25F3O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is [4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate
PubChem CID23527506
Molecular FormulaC28H25F3O4
Molecular Weight482.50 g/mol
Exact Mass482.17
IUPAC Name[4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(F)(F)Oc2ccc3c(c2)Cc2cc(OCCCCC)ccc2-3)cc1F
InChIInChI=1S/C28H25F3O4/c1-3-5-6-13-33-21-8-10-23-18(15-21)14-19-16-22(9-11-24(19)23)35-28(30,31)20-7-12-26(25(29)17-20)34-27(32)4-2/h4,7-12,15-17H,2-3,5-6,13-14H2,1H3
InChIKeyQYYPDHIQVPSWHP-UHFFFAOYSA-N
XLogP7.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate
CID 22630261
[4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate
CID 172807411
[2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate
CID 23527462
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
2-butoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377936
[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123400778
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
propyl 7-heptoxy-9H-fluorene-2-carboxylate
CID 69416296
11-[4-[(3-fluoro-4-octoxyphenoxy)-hydroxymethyl]phenoxy]undecyl prop-2-enoate
CID 123808642
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate?
The IUPAC name of [4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate (CID 23527506) is [4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate.
What is the SMILES notation for [4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate?
The canonical SMILES for [4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C(F)(F)Oc2ccc3c(c2)Cc2cc(OCCCCC)ccc2-3)cc1F.
What is the InChIKey of [4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate?
The InChIKey is QYYPDHIQVPSWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3O4/c1-3-5-6-13-33-21-8-10-23-18(15-21)14-19-16-22(9-11-24(19)23)35-28(30,31)20-7-12-26(25(29)17-20)34-27(32)4-2/h4,7-12,15-17H,2-3,5-6,13-14H2,1H3.
What are the key properties of [4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate?
[4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate has a molecular weight of 482.50 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate is sourced from PubChem (CID 23527506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).