[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate

C34H33FO8 — CID 139408987

IUPAC[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
SMILESC=C(C)C(=O)OCCOc1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(OCCCCOC(=O)C(=C)F)cc3)ccc1-2
InChIInChI=1S/C34H33FO8/c1-21(2)32(36)42-18-17-40-27-12-14-29-28-13-7-24(19-30(28)22(3)31(29)20-27)34(38)43-26-10-8-25(9-11-26)39-15-5-6-16-41-33(37)23(4)35/h7-14,19-20,22H,1,4-6,15-18H2,2-3H3
InChIKeyXBRIPEDMOVPSBB-UHFFFAOYSA-N
MW588.63 g/mol
LogP6.72
Rot. Bonds14

About [4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate

[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate (PubChem CID 139408987) has the molecular formula C34H33FO8 and a molecular weight of 588.63 g/mol. Its IUPAC name is [4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Name[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
PubChem CID139408987
Molecular FormulaC34H33FO8
Molecular Weight588.63 g/mol
Exact Mass588.22
IUPAC Name[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
SMILESC=C(C)C(=O)OCCOc1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(OCCCCOC(=O)C(=C)F)cc3)ccc1-2
InChIInChI=1S/C34H33FO8/c1-21(2)32(36)42-18-17-40-27-12-14-29-28-13-7-24(19-30(28)22(3)31(29)20-27)34(38)43-26-10-8-25(9-11-26)39-15-5-6-16-41-33(37)23(4)35/h7-14,19-20,22H,1,4-6,15-18H2,2-3H3
InChIKeyXBRIPEDMOVPSBB-UHFFFAOYSA-N
XLogP6.72
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate
CID 139409043
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid
CID 139408972
4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate
CID 59221186
2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
CID 155242054
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 155241548
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
CID 100974126
[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 121308051
3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
CID 155242023

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate?
The IUPAC name of [4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate (CID 139408987) is [4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate.
What is the SMILES notation for [4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate?
The canonical SMILES for [4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate is C=C(C)C(=O)OCCOc1ccc2c(c1)C(C)c1cc(C(=O)Oc3ccc(OCCCCOC(=O)C(=C)F)cc3)ccc1-2.
What is the InChIKey of [4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate?
The InChIKey is XBRIPEDMOVPSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FO8/c1-21(2)32(36)42-18-17-40-27-12-14-29-28-13-7-24(19-30(28)22(3)31(29)20-27)34(38)43-26-10-8-25(9-11-26)39-15-5-6-16-41-33(37)23(4)35/h7-14,19-20,22H,1,4-6,15-18H2,2-3H3.
What are the key properties of [4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate?
[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate has a molecular weight of 588.63 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate is sourced from PubChem (CID 139408987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).