5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate

C44H44O4 — CID 134419448

IUPAC5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1(CCCCCOC(=O)C=C)c2ccccc2-c2ccc(-c3c4ccccc4c(C)c4ccccc34)cc21
InChIInChI=1S/C44H44O4/c1-4-41(45)47-28-16-6-14-26-44(27-15-7-17-29-48-42(46)5-2)39-23-13-12-20-35(39)36-25-24-32(30-40(36)44)43-37-21-10-8-18-33(37)31(3)34-19-9-11-22-38(34)43/h4-5,8-13,18-25,30H,1-2,6-7,14-17,26-29H2,3H3
InChIKeyMIUQABTYZOAJRG-UHFFFAOYSA-N
MW636.83 g/mol
LogP10.81
Rot. Bonds15

About 5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate

5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate (PubChem CID 134419448) has the molecular formula C44H44O4 and a molecular weight of 636.83 g/mol. Its IUPAC name is 5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
PubChem CID134419448
Molecular FormulaC44H44O4
Molecular Weight636.83 g/mol
Exact Mass636.32
IUPAC Name5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1(CCCCCOC(=O)C=C)c2ccccc2-c2ccc(-c3c4ccccc4c(C)c4ccccc34)cc21
InChIInChI=1S/C44H44O4/c1-4-41(45)47-28-16-6-14-26-44(27-15-7-17-29-48-42(46)5-2)39-23-13-12-20-35(39)36-25-24-32(30-40(36)44)43-37-21-10-8-18-33(37)31(3)34-19-9-11-22-38(34)43/h4-5,8-13,18-25,30H,1-2,6-7,14-17,26-29H2,3H3
InChIKeyMIUQABTYZOAJRG-UHFFFAOYSA-N
XLogP10.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 510.81
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-[10-(4-methylphenyl)anthracen-9-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419462
[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
5-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]pentyl prop-2-enoate
CID 118652531
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
3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
CID 118652517
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
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
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene
CID 58782718
3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate
CID 86606152
ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
CID 67476761

Frequently Asked Questions

What is the IUPAC name of 5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
The IUPAC name of 5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate (CID 134419448) is 5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate.
What is the SMILES notation for 5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
The canonical SMILES for 5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate is C=CC(=O)OCCCCCC1(CCCCCOC(=O)C=C)c2ccccc2-c2ccc(-c3c4ccccc4c(C)c4ccccc34)cc21.
What is the InChIKey of 5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
The InChIKey is MIUQABTYZOAJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O4/c1-4-41(45)47-28-16-6-14-26-44(27-15-7-17-29-48-42(46)5-2)39-23-13-12-20-35(39)36-25-24-32(30-40(36)44)43-37-21-10-8-18-33(37)31(3)34-19-9-11-22-38(34)43/h4-5,8-13,18-25,30H,1-2,6-7,14-17,26-29H2,3H3.
What are the key properties of 5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate has a molecular weight of 636.83 g/mol, XLogP of 10.81, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate is sourced from PubChem (CID 134419448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).