3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate

C25H24Br2O4 — CID 86606152

IUPAC3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1(CCCOC(=O)C=C)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C25H24Br2O4/c1-3-23(28)30-13-5-11-25(12-6-14-31-24(29)4-2)21-15-17(26)7-9-19(21)20-10-8-18(27)16-22(20)25/h3-4,7-10,15-16H,1-2,5-6,11-14H2
InChIKeyWBRXNKORJLYYTP-UHFFFAOYSA-N
MW548.27 g/mol
LogP6.50
Rot. Bonds10

About 3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate

3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate (PubChem CID 86606152) has the molecular formula C25H24Br2O4 and a molecular weight of 548.27 g/mol. Its IUPAC name is 3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate
PubChem CID86606152
Molecular FormulaC25H24Br2O4
Molecular Weight548.27 g/mol
Exact Mass546.00
IUPAC Name3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1(CCCOC(=O)C=C)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C25H24Br2O4/c1-3-23(28)30-13-5-11-25(12-6-14-31-24(29)4-2)21-15-17(26)7-9-19(21)20-10-8-18(27)16-22(20)25/h3-4,7-10,15-16H,1-2,5-6,11-14H2
InChIKeyWBRXNKORJLYYTP-UHFFFAOYSA-N
XLogP6.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.27
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate
CID 122396592
[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
6-[2,7-dibromo-9-(6-hydroxyhexyl)fluoren-9-yl]hexan-1-ol
CID 86231316
5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419448
5-[2-[10-(4-methylphenyl)anthracen-9-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419462
2,8-dibromo-6,6,12,12-tetrakis(3-bromopropyl)indeno[1,2-b]fluorene
CID 137443816
2,7-dibromo-9,9-bis(8-bromooctyl)fluorene
CID 58274129
[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
6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid
CID 141174107
2,7-dibromo-9,9-bis(2-bromoethyl)fluorene
CID 68813933
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
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524

Frequently Asked Questions

What is the IUPAC name of 3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate?
The IUPAC name of 3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate (CID 86606152) is 3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate.
What is the SMILES notation for 3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate?
The canonical SMILES for 3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate is C=CC(=O)OCCCC1(CCCOC(=O)C=C)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate?
The InChIKey is WBRXNKORJLYYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2O4/c1-3-23(28)30-13-5-11-25(12-6-14-31-24(29)4-2)21-15-17(26)7-9-19(21)20-10-8-18(27)16-22(20)25/h3-4,7-10,15-16H,1-2,5-6,11-14H2.
What are the key properties of 3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate?
3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate has a molecular weight of 548.27 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate is sourced from PubChem (CID 86606152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).