4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate

C36H44O2 — CID 118933480

IUPAC4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1ccc(-c2cc(C(C)(C)C)cc3c2-c2ccc(C(C)(C)C)cc2C3(C)C)cc1
InChIInChI=1S/C36H44O2/c1-10-32(37)38-20-12-11-13-24-14-16-25(17-15-24)29-21-27(35(5,6)7)23-31-33(29)28-19-18-26(34(2,3)4)22-30(28)36(31,8)9/h10,14-19,21-23H,1,11-13,20H2,2-9H3
InChIKeyMOXILNOZHXAEKP-UHFFFAOYSA-N
MW508.75 g/mol
LogP9.31
Rot. Bonds7

About 4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate

4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate (PubChem CID 118933480) has the molecular formula C36H44O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is 4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate
PubChem CID118933480
Molecular FormulaC36H44O2
Molecular Weight508.75 g/mol
Exact Mass508.33
IUPAC Name4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1ccc(-c2cc(C(C)(C)C)cc3c2-c2ccc(C(C)(C)C)cc2C3(C)C)cc1
InChIInChI=1S/C36H44O2/c1-10-32(37)38-20-12-11-13-24-14-16-25(17-15-24)29-21-27(35(5,6)7)23-31-33(29)28-19-18-26(34(2,3)4)22-30(28)36(31,8)9/h10,14-19,21-23H,1,11-13,20H2,2-9H3
InChIKeyMOXILNOZHXAEKP-UHFFFAOYSA-N
XLogP9.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 59.31
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'}

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Related Compounds

5-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]pentyl prop-2-enoate
CID 118652531
2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
CID 58986909
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
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-methylphenyl)phenyl]fluorene
CID 58986962
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene
CID 58986922
2,7-ditert-butyl-9,9-dimethyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluorene
CID 58986902
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 121311031
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
1-[7-[7-[7-[9,9-dimethyl-7-(4-prop-2-enoyloxybutyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]butyl propanoate
CID 118652612

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate?
The IUPAC name of 4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate (CID 118933480) is 4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate.
What is the SMILES notation for 4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate?
The canonical SMILES for 4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate is C=CC(=O)OCCCCc1ccc(-c2cc(C(C)(C)C)cc3c2-c2ccc(C(C)(C)C)cc2C3(C)C)cc1.
What is the InChIKey of 4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate?
The InChIKey is MOXILNOZHXAEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O2/c1-10-32(37)38-20-12-11-13-24-14-16-25(17-15-24)29-21-27(35(5,6)7)23-31-33(29)28-19-18-26(34(2,3)4)22-30(28)36(31,8)9/h10,14-19,21-23H,1,11-13,20H2,2-9H3.
What are the key properties of 4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate?
4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate has a molecular weight of 508.75 g/mol, XLogP of 9.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]butyl prop-2-enoate is sourced from PubChem (CID 118933480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).