[10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate

C25H22O4 — CID 130411071

IUPAC[10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)c2ccc(COC(C)=O)cc2-c2cccc3cccc1c23
InChIInChI=1S/C25H22O4/c1-15(2)24(27)29-25(4)21-12-11-17(14-28-16(3)26)13-20(21)19-9-5-7-18-8-6-10-22(25)23(18)19/h5-13H,1,14H2,2-4H3
InChIKeyYPGDQXMFPXPGHT-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.27
Rot. Bonds4

About [10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate

[10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate (PubChem CID 130411071) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
PubChem CID130411071
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name[10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)c2ccc(COC(C)=O)cc2-c2cccc3cccc1c23
InChIInChI=1S/C25H22O4/c1-15(2)24(27)29-25(4)21-12-11-17(14-28-16(3)26)13-20(21)19-9-5-7-18-8-6-10-22(25)23(18)19/h5-13H,1,14H2,2-4H3
InChIKeyYPGDQXMFPXPGHT-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane
CID 160961559
[(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate
CID 129105713
[(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
CID 130411370
[3,5-bis(methoxymethyl)-9-methylxanthen-9-yl] 2-methylprop-2-enoate
CID 130411255
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid
CID 162702390
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074
[4-[N-[9,9-dimethyl-7-[4-(2-methylprop-2-enoyloxymethyl)-N-[4-(2-methylprop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392167
[3-[3-(2-methylprop-2-enoyloxymethyl)phenoxy]phenyl]methyl 2-methylprop-2-enoate
CID 177260916
fluoranthen-1-yl 2-methylprop-2-enoate
CID 164546772
(6-hydroxynaphthalen-2-yl)methyl 2-methylprop-2-enoate;yttrium
CID 59524611

Frequently Asked Questions

What is the IUPAC name of [10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
The IUPAC name of [10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate (CID 130411071) is [10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
The canonical SMILES for [10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)c2ccc(COC(C)=O)cc2-c2cccc3cccc1c23.
What is the InChIKey of [10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
The InChIKey is YPGDQXMFPXPGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-15(2)24(27)29-25(4)21-12-11-17(14-28-16(3)26)13-20(21)19-9-5-7-18-8-6-10-22(25)23(18)19/h5-13H,1,14H2,2-4H3.
What are the key properties of [10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
[10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate has a molecular weight of 386.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(acetyloxymethyl)-7-methylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 130411071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).