[4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate

C34H28O5 — CID 118227614

IUPAC[4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)COc1ccc(C2(c3ccc(OOC(=O)C(=C)C)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C34H28O5/c1-22(2)32(35)21-37-26-17-13-24(14-18-26)34(25-15-19-27(20-16-25)38-39-33(36)23(3)4)30-11-7-5-9-28(30)29-10-6-8-12-31(29)34/h5-20H,1,3,21H2,2,4H3
InChIKeyLJBFLCJNSNDLFB-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.99
Rot. Bonds9

About [4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate

[4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate (PubChem CID 118227614) has the molecular formula C34H28O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is [4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name[4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate
PubChem CID118227614
Molecular FormulaC34H28O5
Molecular Weight516.59 g/mol
Exact Mass516.19
IUPAC Name[4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)COc1ccc(C2(c3ccc(OOC(=O)C(=C)C)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C34H28O5/c1-22(2)32(35)21-37-26-17-13-24(14-18-26)34(25-15-19-27(20-16-25)38-39-33(36)23(3)4)30-11-7-5-9-28(30)29-10-6-8-12-31(29)34/h5-20H,1,3,21H2,2,4H3
InChIKeyLJBFLCJNSNDLFB-UHFFFAOYSA-N
XLogP6.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

9,9-bis[4-(2-methylprop-2-enoxy)phenyl]fluorene
CID 18704292
2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione
CID 66717671
2-[2-[4-(9-phenylfluoren-9-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 135250995
[4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenoxy]methyl 2-methylprop-2-enoate;[4-[9-[4-(2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenoxy]methyl prop-2-enoate;1-[4-[9-[4-(3-oxopent-4-en-2-yloxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 160815028
5-[4-[9-(4-butoxyphenyl)fluoren-9-yl]phenoxy]pentan-2-one
CID 176819827
9,9-bis[4-(methoxymethoxy)phenyl]fluorene
CID 58090347
9-(4-ethoxyphenyl)-9-phenylfluorene
CID 135250989
[3-[4-[9-[4-[2,3-bis(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]fluoren-9-yl]phenoxy]-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 76556549
9,9-bis(4-propoxyphenyl)fluorene;ethane
CID 90994081
9-(4-ethoxyphenyl)-9-(4-methoxyphenyl)fluorene
CID 21037516
1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol
CID 161470693
1-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol
CID 139725546

Frequently Asked Questions

What is the IUPAC name of [4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate?
The IUPAC name of [4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate (CID 118227614) is [4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate.
What is the SMILES notation for [4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate?
The canonical SMILES for [4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate is C=C(C)C(=O)COc1ccc(C2(c3ccc(OOC(=O)C(=C)C)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate?
The InChIKey is LJBFLCJNSNDLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O5/c1-22(2)32(35)21-37-26-17-13-24(14-18-26)34(25-15-19-27(20-16-25)38-39-33(36)23(3)4)30-11-7-5-9-28(30)29-10-6-8-12-31(29)34/h5-20H,1,3,21H2,2,4H3.
What are the key properties of [4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate?
[4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate has a molecular weight of 516.59 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 118227614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).