2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate

C45H38O4 — CID 169209808

IUPAC2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1(CCOC(=O)C(=C)C)c2ccc(-c3ccc4ccccc4c3)cc2-c2cc(-c3ccc4ccccc4c3)ccc21
InChIInChI=1S/C45H38O4/c1-29(2)43(46)48-23-21-45(22-24-49-44(47)30(3)4)41-19-17-37(35-15-13-31-9-5-7-11-33(31)25-35)27-39(41)40-28-38(18-20-42(40)45)36-16-14-32-10-6-8-12-34(32)26-36/h5-20,25-28H,1,3,21-24H2,2,4H3
InChIKeyJIFQBDJSKQDKQF-UHFFFAOYSA-N
MW642.80 g/mol
LogP10.61
Rot. Bonds10

About 2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate

2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate (PubChem CID 169209808) has the molecular formula C45H38O4 and a molecular weight of 642.80 g/mol. Its IUPAC name is 2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate
PubChem CID169209808
Molecular FormulaC45H38O4
Molecular Weight642.80 g/mol
Exact Mass642.28
IUPAC Name2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1(CCOC(=O)C(=C)C)c2ccc(-c3ccc4ccccc4c3)cc2-c2cc(-c3ccc4ccccc4c3)ccc21
InChIInChI=1S/C45H38O4/c1-29(2)43(46)48-23-21-45(22-24-49-44(47)30(3)4)41-19-17-37(35-15-13-31-9-5-7-11-33(31)25-35)27-39(41)40-28-38(18-20-42(40)45)36-16-14-32-10-6-8-12-34(32)26-36/h5-20,25-28H,1,3,21-24H2,2,4H3
InChIKeyJIFQBDJSKQDKQF-UHFFFAOYSA-N
XLogP10.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-2,7-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate
CID 169209798
2-[2-(2-hydroxyethoxy)-5-naphthalen-2-ylphenyl]ethyl 2-methylprop-2-enoate
CID 134201092
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate
CID 168800282
2-[11-[2-(2-methylprop-2-enoyloxy)ethyl]indeno[1,2-b]quinoxalin-11-yl]ethyl 2-methylprop-2-enoate
CID 168800313
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
2-(2-naphthalen-2-ylacetyl)oxyethyl 2-methylprop-2-enoate
CID 101047899
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(naphthalen-2-ylmethyl)azanium
CID 19917679
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate
CID 134419461
2-naphthalen-2-yloxyethyl 2-methylprop-2-enoate;2-naphthalen-2-yloxyethyl prop-2-enoate
CID 139533290
2-[9-(2-hydroxyethyl)-2,7-bis(3-naphthalen-2-ylphenyl)fluoren-9-yl]ethanol
CID 162688543

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate (CID 169209808) is 2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC1(CCOC(=O)C(=C)C)c2ccc(-c3ccc4ccccc4c3)cc2-c2cc(-c3ccc4ccccc4c3)ccc21.
What is the InChIKey of 2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is JIFQBDJSKQDKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38O4/c1-29(2)43(46)48-23-21-45(22-24-49-44(47)30(3)4)41-19-17-37(35-15-13-31-9-5-7-11-33(31)25-35)27-39(41)40-28-38(18-20-42(40)45)36-16-14-32-10-6-8-12-34(32)26-36/h5-20,25-28H,1,3,21-24H2,2,4H3.
What are the key properties of 2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate?
2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 642.80 g/mol, XLogP of 10.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 169209808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).