4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate

C26H28O4 — CID 130254973

IUPAC4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1=Cc2ccc3cc(OC(=O)C(=C)C)ccc3c2CC1
InChIInChI=1S/C26H28O4/c1-17(2)25(27)29-14-6-5-7-19-8-12-23-20(15-19)9-10-21-16-22(11-13-24(21)23)30-26(28)18(3)4/h9-11,13,15-16H,1,3,5-8,12,14H2,2,4H3
InChIKeySZWYGZXWUBPJDD-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.94
Rot. Bonds8

About 4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate

4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate (PubChem CID 130254973) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate
PubChem CID130254973
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1=Cc2ccc3cc(OC(=O)C(=C)C)ccc3c2CC1
InChIInChI=1S/C26H28O4/c1-17(2)25(27)29-14-6-5-7-19-8-12-23-20(15-19)9-10-21-16-22(11-13-24(21)23)30-26(28)18(3)4/h9-11,13,15-16H,1,3,5-8,12,14H2,2,4H3
InChIKeySZWYGZXWUBPJDD-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.94
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'}

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Related Compounds

[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
CID 123250548
4-[8-(2-methylprop-2-enoyloxy)-11H-cyclohepta[a]naphthalen-3-yl]butyl 2-methylprop-2-enoate
CID 129228623
3-[6-methyl-7-(2-methylprop-2-enoyloxy)-5,6-dihydrophenanthren-2-yl]propyl 2-methylprop-2-enoate
CID 66829102
4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
CID 123989055
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
CID 123815612
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
CID 100974126
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241426

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate (CID 130254973) is 4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC1=Cc2ccc3cc(OC(=O)C(=C)C)ccc3c2CC1.
What is the InChIKey of 4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate?
The InChIKey is SZWYGZXWUBPJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-17(2)25(27)29-14-6-5-7-19-8-12-23-20(15-19)9-10-21-16-22(11-13-24(21)23)30-26(28)18(3)4/h9-11,13,15-16H,1,3,5-8,12,14H2,2,4H3.
What are the key properties of 4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate?
4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate has a molecular weight of 404.51 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-methylprop-2-enoyloxy)-3,4-dihydrophenanthren-2-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 130254973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).