3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate

C26H28O4 — CID 66829102

IUPAC3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc2c3c(ccc2c1)C=C(OC(=O)C(=C)C)C(C)C3
InChIInChI=1S/C26H28O4/c1-16(2)25(27)29-12-6-7-19-8-11-22-20(14-19)9-10-21-15-24(18(5)13-23(21)22)30-26(28)17(3)4/h8-11,14-15,18H,1,3,6-7,12-13H2,2,4-5H3
InChIKeyNUCMMGOCALNOBT-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.54
Rot. Bonds7

About 3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate

3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate (PubChem CID 66829102) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate
PubChem CID66829102
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc2c3c(ccc2c1)C=C(OC(=O)C(=C)C)C(C)C3
InChIInChI=1S/C26H28O4/c1-16(2)25(27)29-12-6-7-19-8-11-22-20(14-19)9-10-21-15-24(18(5)13-23(21)22)30-26(28)17(3)4/h8-11,14-15,18H,1,3,6-7,12-13H2,2,4-5H3
InChIKeyNUCMMGOCALNOBT-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.54
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'}

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Related Compounds

4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate
CID 129228623
4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate
CID 130254973
[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
4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
CID 123989055
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
3-[2-hydroxy-3-(4-methoxyphenyl)-2H-chromen-7-yl]propyl 2-methylprop-2-enoate
CID 123804036
2-(8-fluoro-7-prop-2-enoyloxyphenanthren-2-yl)ethyl 2-methylprop-2-enoate
CID 122660327
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate (CID 66829102) is 3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc2c3c(ccc2c1)C=C(OC(=O)C(=C)C)C(C)C3.
What is the InChIKey of 3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate?
The InChIKey is NUCMMGOCALNOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-16(2)25(27)29-12-6-7-19-8-11-22-20(14-19)9-10-21-15-24(18(5)13-23(21)22)30-26(28)17(3)4/h8-11,14-15,18H,1,3,6-7,12-13H2,2,4-5H3.
What are the key properties of 3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate?
3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate has a molecular weight of 404.51 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 66829102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).