[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate

C26H28O4 — CID 123815612

IUPAC[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCCc1ccc2c(ccc3cc(OC(=O)C(C)(C)C)ccc32)c1
InChIInChI=1S/C26H28O4/c1-17(2)24(27)29-14-6-7-18-8-12-22-19(15-18)9-10-20-16-21(11-13-23(20)22)30-25(28)26(3,4)5/h8-13,15-16H,1,6-7,14H2,2-5H3
InChIKeyIXZJJKRRUCFJFT-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.00
Rot. Bonds6

About [7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate

[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate (PubChem CID 123815612) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is [7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
PubChem CID123815612
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCCc1ccc2c(ccc3cc(OC(=O)C(C)(C)C)ccc32)c1
InChIInChI=1S/C26H28O4/c1-17(2)24(27)29-14-6-7-18-8-12-22-19(15-18)9-10-20-16-21(11-13-23(20)22)30-25(28)26(3,4)5/h8-13,15-16H,1,6-7,14H2,2-5H3
InChIKeyIXZJJKRRUCFJFT-UHFFFAOYSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.00
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

4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
CID 123989055
[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
CID 123250548
(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-[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-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate
CID 129059921
3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate
CID 66829102
2-O-[[6-(2,2-dimethylpropanoyloxy)naphthalen-2-yl]methyl] 1-O-methyl oxalate
CID 175695280
4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate
CID 129228623
2-[8-fluoro-7-[2-(2-methylprop-2-enoyloxy)ethyl]phenanthren-2-yl]ethyl 2-methylprop-2-enoate;2-[1-fluoro-7-(2-prop-2-enoyloxyethyl)phenanthren-2-yl]ethyl 2-methylprop-2-enoate;[8-fluoro-7-(2-prop-2-enoyloxyethyl)phenanthren-2-yl] 2-methylprop-2-enoate;2-(1-fluoro-7-prop-2-enoyloxyphenanthren-2-yl)ethyl 2-methylprop-2-enoate;2-(1-fluoro-7-prop-2-enoyloxyphenanthren-2-yl)ethyl prop-2-enoate;(8-fluoro-7-prop-2-enoyloxyphenanthren-2-yl) 2-methylprop-2-enoate;(8-fluoro-7-prop-2-enoyloxyphenanthren-2-yl) prop-2-enoate
CID 158186258
(6-prop-2-enoyloxynaphthalen-2-yl)methyl 2-methylprop-2-enoate
CID 91028345
[8-[2-hydroxy-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl] 2,2-dimethylpropanoate
CID 59858153

Frequently Asked Questions

What is the IUPAC name of [7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate (CID 123815612) is [7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate is C=C(C)C(=O)OCCCc1ccc2c(ccc3cc(OC(=O)C(C)(C)C)ccc32)c1.
What is the InChIKey of [7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate?
The InChIKey is IXZJJKRRUCFJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-17(2)24(27)29-14-6-7-18-8-12-22-19(15-18)9-10-20-16-21(11-13-23(20)22)30-25(28)26(3,4)5/h8-13,15-16H,1,6-7,14H2,2-5H3.
What are the key properties of [7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate?
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate has a molecular weight of 404.51 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 123815612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).