[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate

C29H28F2O3 — CID 22630259

IUPAC[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc3c(c2)C(F)(F)c2cc(OCCCCC)ccc2-3)cc1
InChIInChI=1S/C29H28F2O3/c1-3-5-6-17-33-23-14-16-25-24-15-11-21(18-26(24)29(30,31)27(25)19-23)8-7-20-9-12-22(13-10-20)34-28(32)4-2/h4,9-16,18-19H,2-3,5-8,17H2,1H3
InChIKeySTVLCSZBNFONGQ-UHFFFAOYSA-N
MW462.54 g/mol
LogP7.25
Rot. Bonds10

About [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate

[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate (PubChem CID 22630259) has the molecular formula C29H28F2O3 and a molecular weight of 462.54 g/mol. Its IUPAC name is [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate
PubChem CID22630259
Molecular FormulaC29H28F2O3
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc3c(c2)C(F)(F)c2cc(OCCCCC)ccc2-3)cc1
InChIInChI=1S/C29H28F2O3/c1-3-5-6-17-33-23-14-16-25-24-15-11-21(18-26(24)29(30,31)27(25)19-23)8-7-20-9-12-22(13-10-20)34-28(32)4-2/h4,9-16,18-19H,2-3,5-8,17H2,1H3
InChIKeySTVLCSZBNFONGQ-UHFFFAOYSA-N
XLogP7.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 57.25
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate (CID 22630259) is [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(CCc2ccc3c(c2)C(F)(F)c2cc(OCCCCC)ccc2-3)cc1.
What is the InChIKey of [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate?
The InChIKey is STVLCSZBNFONGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2O3/c1-3-5-6-17-33-23-14-16-25-24-15-11-21(18-26(24)29(30,31)27(25)19-23)8-7-20-9-12-22(13-10-20)34-28(32)4-2/h4,9-16,18-19H,2-3,5-8,17H2,1H3.
What are the key properties of [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate?
[4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate has a molecular weight of 462.54 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(9,9-difluoro-7-pentoxyfluoren-2-yl)ethyl]phenyl] prop-2-enoate is sourced from PubChem (CID 22630259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).