2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione

C39H34O6 — CID 66717671

IUPAC2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione
SMILESC=C(C)C(=O)C(=O)CCOc1ccc(C2(c3ccc(OCCC(=O)C(=O)C(=C)C)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C39H34O6/c1-25(2)37(42)35(40)21-23-44-29-17-13-27(14-18-29)39(33-11-7-5-9-31(33)32-10-6-8-12-34(32)39)28-15-19-30(20-16-28)45-24-22-36(41)38(43)26(3)4/h5-20H,1,3,21-24H2,2,4H3
InChIKeyJBLKMJOUNCGRAT-UHFFFAOYSA-N
MW598.70 g/mol
LogP7.02
Rot. Bonds14

About 2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione

2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione (PubChem CID 66717671) has the molecular formula C39H34O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione.

Molecular Properties

Compound Name2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione
PubChem CID66717671
Molecular FormulaC39H34O6
Molecular Weight598.70 g/mol
Exact Mass598.24
IUPAC Name2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione
SMILESC=C(C)C(=O)C(=O)CCOc1ccc(C2(c3ccc(OCCC(=O)C(=O)C(=C)C)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C39H34O6/c1-25(2)37(42)35(40)21-23-44-29-17-13-27(14-18-29)39(33-11-7-5-9-31(33)32-10-6-8-12-34(32)39)28-15-19-30(20-16-28)45-24-22-36(41)38(43)26(3)4/h5-20H,1,3,21-24H2,2,4H3
InChIKeyJBLKMJOUNCGRAT-UHFFFAOYSA-N
XLogP7.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-[9-(4-butoxyphenyl)fluoren-9-yl]phenoxy]pentan-2-one
CID 176819827
9,9-bis[4-(2-methylprop-2-enoxy)phenyl]fluorene
CID 18704292
prop-2-enyl 3-[4-[9-[4-(3-oxo-3-prop-2-enoxypropoxy)phenyl]fluoren-9-yl]phenoxy]propanoate
CID 100914057
[4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate
CID 118227614
9,9-bis(4-propoxyphenyl)fluorene;ethane
CID 90994081
2-[2-[4-(9-phenylfluoren-9-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 135250995
2-[2-[2-[2-[2-[2-[4-[9-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 155473515
4-[9-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]butoxy]phenyl]fluoren-9-yl]phenol
CID 118232233
6-[4-[9-[4-(6-but-2-enoyloxyhexoxy)phenyl]fluoren-9-yl]phenoxy]hexyl but-2-enoate
CID 168867072
9,9-bis[4-(methoxymethoxy)phenyl]fluorene
CID 58090347
9-(4-ethoxyphenyl)-9-phenylfluorene
CID 135250989
2-[2-[4-[9-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 59702760

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione?
The IUPAC name of 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) is 2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione.
What is the SMILES notation for 2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione?
The canonical SMILES for 2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione is C=C(C)C(=O)C(=O)CCOc1ccc(C2(c3ccc(OCCC(=O)C(=O)C(=C)C)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione?
The InChIKey is JBLKMJOUNCGRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O6/c1-25(2)37(42)35(40)21-23-44-29-17-13-27(14-18-29)39(33-11-7-5-9-31(33)32-10-6-8-12-34(32)39)28-15-19-30(20-16-28)45-24-22-36(41)38(43)26(3)4/h5-20H,1,3,21-24H2,2,4H3.
What are the key properties of 2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione?
2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione has a molecular weight of 598.70 g/mol, XLogP of 7.02, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[9-[4-(5-methyl-3,4-dioxohex-5-enoxy)phenyl]fluoren-9-yl]phenoxy]hex-1-ene-3,4-dione is sourced from PubChem (CID 66717671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).