[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate

C24H24O4 — CID 123250548

IUPAC[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(ccc3cc(CCCCOC(C)=O)ccc32)c1
InChIInChI=1S/C24H24O4/c1-16(2)24(26)28-21-10-12-23-20(15-21)9-8-19-14-18(7-11-22(19)23)6-4-5-13-27-17(3)25/h7-12,14-15H,1,4-6,13H2,2-3H3
InChIKeyMFKBDVLLCWYVQZ-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.36
Rot. Bonds7

About [7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate

[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate (PubChem CID 123250548) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is [7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
PubChem CID123250548
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(ccc3cc(CCCCOC(C)=O)ccc32)c1
InChIInChI=1S/C24H24O4/c1-16(2)24(26)28-21-10-12-23-20(15-21)9-8-19-14-18(7-11-22(19)23)6-4-5-13-27-17(3)25/h7-12,14-15H,1,4-6,13H2,2-3H3
InChIKeyMFKBDVLLCWYVQZ-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.36
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
CID 123989055
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
CID 123815612
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619
4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate
CID 130254973
9-(6-methylnaphthalen-2-yl)nonyl acetate
CID 171920221
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024
3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2-methylprop-2-enoate;4-[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]butyl 2-methylprop-2-enoate;3-[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate;9-[4-[4-[4-(9-prop-2-enoyloxynonoxy)phenyl]buta-1,3-diynyl]phenoxy]nonyl prop-2-enoate
CID 159289136
[7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate
CID 126515036
4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate
CID 129228623
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
(6-octylnaphthalen-2-yl) acetate
CID 23026286

Frequently Asked Questions

What is the IUPAC name of [7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate (CID 123250548) is [7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(ccc3cc(CCCCOC(C)=O)ccc32)c1.
What is the InChIKey of [7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate?
The InChIKey is MFKBDVLLCWYVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-16(2)24(26)28-21-10-12-23-20(15-21)9-8-19-14-18(7-11-22(19)23)6-4-5-13-27-17(3)25/h7-12,14-15H,1,4-6,13H2,2-3H3.
What are the key properties of [7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate?
[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate has a molecular weight of 376.45 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 123250548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).