[2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate

C29H29FO3 — CID 22630261

IUPAC[2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc3c(c2)Cc2cc(OCCCCC)ccc2-3)cc1F
InChIInChI=1S/C29H29FO3/c1-3-5-6-15-32-24-11-13-26-23(19-24)18-22-16-20(9-12-25(22)26)7-8-21-10-14-28(27(30)17-21)33-29(31)4-2/h4,9-14,16-17,19H,2-3,5-8,15,18H2,1H3
InChIKeyJVPLWHFMBHUSJR-UHFFFAOYSA-N
MW444.55 g/mol
LogP6.84
Rot. Bonds10

About [2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate

[2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate (PubChem CID 22630261) has the molecular formula C29H29FO3 and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate
PubChem CID22630261
Molecular FormulaC29H29FO3
Molecular Weight444.55 g/mol
Exact Mass444.21
IUPAC Name[2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc3c(c2)Cc2cc(OCCCCC)ccc2-3)cc1F
InChIInChI=1S/C29H29FO3/c1-3-5-6-15-32-24-11-13-26-23(19-24)18-22-16-20(9-12-25(22)26)7-8-21-10-14-28(27(30)17-21)33-29(31)4-2/h4,9-14,16-17,19H,2-3,5-8,15,18H2,1H3
InChIKeyJVPLWHFMBHUSJR-UHFFFAOYSA-N
XLogP6.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.84
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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Related Compounds

[4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate
CID 23527506
4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenol
CID 22630266
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476
[2-[2-(7-pentoxy-9H-fluoren-2-yl)ethynyl]pyrimidin-5-yl] prop-2-enoate
CID 23527462
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139853883
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
propyl 7-heptoxy-9H-fluorene-2-carboxylate
CID 69416296

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate?
The IUPAC name of [2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate (CID 22630261) is [2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(CCc2ccc3c(c2)Cc2cc(OCCCCC)ccc2-3)cc1F.
What is the InChIKey of [2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate?
The InChIKey is JVPLWHFMBHUSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FO3/c1-3-5-6-15-32-24-11-13-26-23(19-24)18-22-16-20(9-12-25(22)26)7-8-21-10-14-28(27(30)17-21)33-29(31)4-2/h4,9-14,16-17,19H,2-3,5-8,15,18H2,1H3.
What are the key properties of [2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate?
[2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate has a molecular weight of 444.55 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[2-(7-pentoxy-9H-fluoren-2-yl)ethyl]phenyl] prop-2-enoate is sourced from PubChem (CID 22630261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).