4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate

C25H26O4 — CID 123989055

IUPAC4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc2c(ccc3cc(OC(=O)CC)ccc32)c1
InChIInChI=1S/C25H26O4/c1-4-24(26)29-21-11-13-23-20(16-21)10-9-19-15-18(8-12-22(19)23)7-5-6-14-28-25(27)17(2)3/h8-13,15-16H,2,4-7,14H2,1,3H3
InChIKeyFTKXXRWOPXWXTN-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.75
Rot. Bonds8

About 4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate

4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate (PubChem CID 123989055) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
PubChem CID123989055
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc2c(ccc3cc(OC(=O)CC)ccc32)c1
InChIInChI=1S/C25H26O4/c1-4-24(26)29-21-11-13-23-20(16-21)10-9-19-15-18(8-12-22(19)23)7-5-6-14-28-25(27)17(2)3/h8-13,15-16H,2,4-7,14H2,1,3H3
InChIKeyFTKXXRWOPXWXTN-UHFFFAOYSA-N
XLogP5.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.75
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-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
CID 123250548
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
CID 123815612
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
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
4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate
CID 129228623
(7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate
CID 59866695
4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate
CID 130254973
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511

Frequently Asked Questions

What is the IUPAC name of 4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate?
The IUPAC name of 4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate (CID 123989055) is 4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1ccc2c(ccc3cc(OC(=O)CC)ccc32)c1.
What is the InChIKey of 4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate?
The InChIKey is FTKXXRWOPXWXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-4-24(26)29-21-11-13-23-20(16-21)10-9-19-15-18(8-12-22(19)23)7-5-6-14-28-25(27)17(2)3/h8-13,15-16H,2,4-7,14H2,1,3H3.
What are the key properties of 4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate?
4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate has a molecular weight of 390.48 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 123989055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).