1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate

C52H42O7 — CID 118652597

IUPAC1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OC(=C)Oc1cc2oc3cc(OC(C)OC(=O)C=C)c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3c2cc1-c1ccc2c(c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C52H42O7/c1-9-49(53)57-29(3)55-45-27-47-39(25-37(45)31-19-21-35-33-15-11-13-17-41(33)51(5,6)43(35)23-31)40-26-38(46(28-48(40)59-47)56-30(4)58-50(54)10-2)32-20-22-36-34-16-12-14-18-42(34)52(7,8)44(36)24-32/h9-28,30H,1-3H2,4-8H3
InChIKeyYLSCCZIZONEKBE-UHFFFAOYSA-N
MW778.90 g/mol
LogP12.57
Rot. Bonds10

About 1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate

1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate (PubChem CID 118652597) has the molecular formula C52H42O7 and a molecular weight of 778.90 g/mol. Its IUPAC name is 1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate
PubChem CID118652597
Molecular FormulaC52H42O7
Molecular Weight778.90 g/mol
Exact Mass778.29
IUPAC Name1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OC(=C)Oc1cc2oc3cc(OC(C)OC(=O)C=C)c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3c2cc1-c1ccc2c(c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C52H42O7/c1-9-49(53)57-29(3)55-45-27-47-39(25-37(45)31-19-21-35-33-15-11-13-17-41(33)51(5,6)43(35)23-31)40-26-38(46(28-48(40)59-47)56-30(4)58-50(54)10-2)32-20-22-36-34-16-12-14-18-42(34)52(7,8)44(36)24-32/h9-28,30H,1-3H2,4-8H3
InChIKeyYLSCCZIZONEKBE-UHFFFAOYSA-N
XLogP12.57
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.90
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-methoxydibenzofuran-3-yl]oxyethanol
CID 90396467
[2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate
CID 129041353
7,15-bis(9,9-dimethylfluoren-2-yl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaene
CID 118145607
2-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 122548566
1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
CID 89094804
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
1-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 135131462
2-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907338
3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
CID 118652517
6-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122427406
2-dibenzofuran-3-yl-4-(9,9-dimethylfluoren-2-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 176587483
9,9-dimethyl-2-(2-methylphenyl)fluorene
CID 58389997

Frequently Asked Questions

What is the IUPAC name of 1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate?
The IUPAC name of 1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate (CID 118652597) is 1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for 1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate?
The canonical SMILES for 1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate is C=CC(=O)OC(=C)Oc1cc2oc3cc(OC(C)OC(=O)C=C)c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3c2cc1-c1ccc2c(c1)C(C)(C)c1ccccc1-2.
What is the InChIKey of 1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate?
The InChIKey is YLSCCZIZONEKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42O7/c1-9-49(53)57-29(3)55-45-27-47-39(25-37(45)31-19-21-35-33-15-11-13-17-41(33)51(5,6)43(35)23-31)40-26-38(46(28-48(40)59-47)56-30(4)58-50(54)10-2)32-20-22-36-34-16-12-14-18-42(34)52(7,8)44(36)24-32/h9-28,30H,1-3H2,4-8H3.
What are the key properties of 1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate?
1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate has a molecular weight of 778.90 g/mol, XLogP of 12.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(9,9-dimethylfluoren-2-yl)-7-(1-prop-2-enoyloxyethenoxy)dibenzofuran-3-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 118652597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).