[10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate

C26H28O5 — CID 163406787

IUPAC[10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(OC(=O)OC)c3ccccc13)CC=C(CCC=C(C)C)C2
InChIInChI=1S/C26H28O5/c1-16(2)9-8-10-18-13-14-21-22(15-18)24(30-25(27)17(3)4)20-12-7-6-11-19(20)23(21)31-26(28)29-5/h6-7,9,11-13H,3,8,10,14-15H2,1-2,4-5H3
InChIKeyXVRMTFBVGACDOZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.24
Rot. Bonds6

About [10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate

[10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate (PubChem CID 163406787) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is [10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate
PubChem CID163406787
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name[10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(OC(=O)OC)c3ccccc13)CC=C(CCC=C(C)C)C2
InChIInChI=1S/C26H28O5/c1-16(2)9-8-10-18-13-14-21-22(15-18)24(30-25(27)17(3)4)20-12-7-6-11-19(20)23(21)31-26(28)29-5/h6-7,9,11-13H,3,8,10,14-15H2,1-2,4-5H3
InChIKeyXVRMTFBVGACDOZ-UHFFFAOYSA-N
XLogP6.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407031
(10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate
CID 163406401
(10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406422
[10-methoxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl] 2-methylprop-2-enoate
CID 163406469
[7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] 2-methylprop-2-enoate
CID 163406708
(10-acetyloxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406656
(10-methoxycarbonyloxy-6-methyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407182
(10-acetyloxy-6-chloro-2-ethyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406716
[2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate
CID 163406606
(2,6-dichloro-10-methoxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406999
(10-acetyloxy-2,6-dichloro-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406985
propan-2-yl 5-(4-methylpent-3-enyl)cyclohexa-1,4-diene-1-carboxylate
CID 90326782

Frequently Asked Questions

What is the IUPAC name of [10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate?
The IUPAC name of [10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate (CID 163406787) is [10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate?
The canonical SMILES for [10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c2c(c(OC(=O)OC)c3ccccc13)CC=C(CCC=C(C)C)C2.
What is the InChIKey of [10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate?
The InChIKey is XVRMTFBVGACDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-16(2)9-8-10-18-13-14-21-22(15-18)24(30-25(27)17(3)4)20-12-7-6-11-19(20)23(21)31-26(28)29-5/h6-7,9,11-13H,3,8,10,14-15H2,1-2,4-5H3.
What are the key properties of [10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate?
[10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate has a molecular weight of 420.51 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-methoxycarbonyloxy-2-(4-methylpent-3-enyl)-1,4-dihydroanthracen-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163406787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).