3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate

C41H34O2 — CID 118652517

IUPAC3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccccc23)cc1
InChIInChI=1S/C41H34O2/c1-4-38(42)43-25-11-12-27-19-21-28(22-20-27)39-32-14-5-7-16-34(32)40(35-17-8-6-15-33(35)39)29-23-24-31-30-13-9-10-18-36(30)41(2,3)37(31)26-29/h4-10,13-24,26H,1,11-12,25H2,2-3H3
InChIKeyMGNVAPKUGGWGMH-UHFFFAOYSA-N
MW558.72 g/mol
LogP10.30
Rot. Bonds7

About 3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate

3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate (PubChem CID 118652517) has the molecular formula C41H34O2 and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
PubChem CID118652517
Molecular FormulaC41H34O2
Molecular Weight558.72 g/mol
Exact Mass558.26
IUPAC Name3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccccc23)cc1
InChIInChI=1S/C41H34O2/c1-4-38(42)43-25-11-12-27-19-21-28(22-20-27)39-32-14-5-7-16-34(32)40(35-17-8-6-15-33(35)39)29-23-24-31-30-13-9-10-18-36(30)41(2,3)37(31)26-29/h4-10,13-24,26H,1,11-12,25H2,2-3H3
InChIKeyMGNVAPKUGGWGMH-UHFFFAOYSA-N
XLogP10.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]pentyl prop-2-enoate
CID 118652531
5-[2-[10-(4-methylphenyl)anthracen-9-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419462
4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate
CID 129041346
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
9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-ethylphenyl)anthracen-9-yl]anthracene
CID 20821930
4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate
CID 118933480
9,10-bis(9,9-dimethylfluoren-2-yl)-2-ethylanthracene
CID 58019447
9-(9,9-dimethylfluoren-2-yl)-10-[7-[10-(9,9-dimethylfluoren-2-yl)-2,3-diethylanthracen-9-yl]-9,9-dimethylfluoren-2-yl]-2,3-diethylanthracene
CID 20822097
3-[2-(7-chloro-9,9-dimethylfluoren-2-yl)-9-ethenylfluoren-9-yl]propyl prop-2-enoate
CID 129056379
2-[4-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate
CID 170007475
4-[10-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]anthracen-9-yl]phenol
CID 154533323

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate?
The IUPAC name of 3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate (CID 118652517) is 3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate is C=CC(=O)OCCCc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccccc23)cc1.
What is the InChIKey of 3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate?
The InChIKey is MGNVAPKUGGWGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34O2/c1-4-38(42)43-25-11-12-27-19-21-28(22-20-27)39-32-14-5-7-16-34(32)40(35-17-8-6-15-33(35)39)29-23-24-31-30-13-9-10-18-36(30)41(2,3)37(31)26-29/h4-10,13-24,26H,1,11-12,25H2,2-3H3.
What are the key properties of 3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate?
3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate has a molecular weight of 558.72 g/mol, XLogP of 10.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate is sourced from PubChem (CID 118652517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).