3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate

C36H31ClO2 — CID 129056379

IUPAC3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1(C=C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(Cl)ccc3-4)cc21
InChIInChI=1S/C36H31ClO2/c1-5-34(38)39-19-9-18-36(6-2)30-11-8-7-10-26(30)29-16-13-24(21-33(29)36)23-12-15-27-28-17-14-25(37)22-32(28)35(3,4)31(27)20-23/h5-8,10-17,20-22H,1-2,9,18-19H2,3-4H3
InChIKeyGOKBPDIFXGVETN-UHFFFAOYSA-N
MW531.10 g/mol
LogP9.28
Rot. Bonds7

About 3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate

3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate (PubChem CID 129056379) has the molecular formula C36H31ClO2 and a molecular weight of 531.10 g/mol. Its IUPAC name is 3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate
PubChem CID129056379
Molecular FormulaC36H31ClO2
Molecular Weight531.10 g/mol
Exact Mass530.20
IUPAC Name3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1(C=C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(Cl)ccc3-4)cc21
InChIInChI=1S/C36H31ClO2/c1-5-34(38)39-19-9-18-36(6-2)30-11-8-7-10-26(30)29-16-13-24(21-33(29)36)23-12-15-27-28-17-14-25(37)22-32(28)35(3,4)31(27)20-23/h5-8,10-17,20-22H,1-2,9,18-19H2,3-4H3
InChIKeyGOKBPDIFXGVETN-UHFFFAOYSA-N
XLogP9.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
CID 118652517
4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate
CID 129041346
5-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]pentyl prop-2-enoate
CID 118652531
[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
2-chloro-7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluorene
CID 138569718
3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate
CID 118654982
3-[2-[7-[7-[9,9-diethyl-7-[9-(3-methylbutyl)-7-[7-[9-(3-methylbutyl)-7-[9-(3-methylbutyl)-9-pentylfluoren-2-yl]-9-pentylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)-9-(3-prop-2-enoyloxypropyl)fluoren-2-yl]-9-pentylfluoren-2-yl]fluoren-2-yl]-9,9-diethylfluoren-2-yl]-9-(3-methylbutyl)-9-pentylfluoren-2-yl]-7-[9-(3-methylbutyl)-7-[9-(3-methylbutyl)-9-pentylfluoren-2-yl]-9-pentylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate
CID 118652620
5-[2-[10-(4-methylphenyl)anthracen-9-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419462
5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419448
[2-[10-[9-(propanoyloxymethyl)-9-(3-prop-2-enoyloxypropyl)fluoren-2-yl]anthracen-9-yl]-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]methyl propanoate
CID 118652615
3-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate
CID 118652584
4-[2-[7-(7-tert-butyl-10b,10c-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-prop-1-en-2-ylfluoren-9-yl]butyl prop-2-enoate
CID 118655175

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate?
The IUPAC name of 3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate (CID 129056379) is 3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate.
What is the SMILES notation for 3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate?
The canonical SMILES for 3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate is C=CC(=O)OCCCC1(C=C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(Cl)ccc3-4)cc21.
What is the InChIKey of 3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate?
The InChIKey is GOKBPDIFXGVETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClO2/c1-5-34(38)39-19-9-18-36(6-2)30-11-8-7-10-26(30)29-16-13-24(21-33(29)36)23-12-15-27-28-17-14-25(37)22-32(28)35(3,4)31(27)20-23/h5-8,10-17,20-22H,1-2,9,18-19H2,3-4H3.
What are the key properties of 3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate?
3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate has a molecular weight of 531.10 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate is sourced from PubChem (CID 129056379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).