[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate

C35H35FO8 — CID 139409043

IUPAC[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(OC(=O)c2ccc3c(c2)C(C)c2cc(OCCCCOC(=O)C(=C)F)ccc2-3)cc1C
InChIInChI=1S/C35H35FO8/c1-5-33(37)42-18-8-17-41-32-14-11-27(19-22(32)2)44-35(39)25-9-12-28-29-13-10-26(21-31(29)23(3)30(28)20-25)40-15-6-7-16-43-34(38)24(4)36/h5,9-14,19-21,23H,1,4,6-8,15-18H2,2-3H3
InChIKeyDDCLGVQDKAMWIJ-UHFFFAOYSA-N
MW602.66 g/mol
LogP7.03
Rot. Bonds15

About [3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate

[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate (PubChem CID 139409043) has the molecular formula C35H35FO8 and a molecular weight of 602.66 g/mol. Its IUPAC name is [3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate
PubChem CID139409043
Molecular FormulaC35H35FO8
Molecular Weight602.66 g/mol
Exact Mass602.23
IUPAC Name[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(OC(=O)c2ccc3c(c2)C(C)c2cc(OCCCCOC(=O)C(=C)F)ccc2-3)cc1C
InChIInChI=1S/C35H35FO8/c1-5-33(37)42-18-8-17-41-32-14-11-27(19-22(32)2)44-35(39)25-9-12-28-29-13-10-26(21-31(29)23(3)30(28)20-25)40-15-6-7-16-43-34(38)24(4)36/h5,9-14,19-21,23H,1,4,6-8,15-18H2,2-3H3
InChIKeyDDCLGVQDKAMWIJ-UHFFFAOYSA-N
XLogP7.03
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 57.03
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

[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 159184037
[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
CID 139408987
4-O-methyl 1-O-[3-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxycarbonyloxy)-9H-fluoren-2-yl]oxycarbonyl]phenoxy]propyl] 2-methylidenebutanedioate
CID 154625106
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[4-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102
[3-methyl-4-[3-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 3-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122390183
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477
[7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate
CID 59434451
1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate
CID 154625123
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate?
The IUPAC name of [3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate (CID 139409043) is [3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate.
What is the SMILES notation for [3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate?
The canonical SMILES for [3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate is C=CC(=O)OCCCOc1ccc(OC(=O)c2ccc3c(c2)C(C)c2cc(OCCCCOC(=O)C(=C)F)ccc2-3)cc1C.
What is the InChIKey of [3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate?
The InChIKey is DDCLGVQDKAMWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FO8/c1-5-33(37)42-18-8-17-41-32-14-11-27(19-22(32)2)44-35(39)25-9-12-28-29-13-10-26(21-31(29)23(3)30(28)20-25)40-15-6-7-16-43-34(38)24(4)36/h5,9-14,19-21,23H,1,4,6-8,15-18H2,2-3H3.
What are the key properties of [3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate?
[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate has a molecular weight of 602.66 g/mol, XLogP of 7.03, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate is sourced from PubChem (CID 139409043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).