[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate

C25H23FO6 — CID 141325730

IUPAC[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate
SMILESCOc1cc(C(CC=C(C)C)OC(=O)c2ccc(F)cc2)c(OC)c2c1C(=O)C=CC2=O
InChIInChI=1S/C25H23FO6/c1-14(2)5-12-20(32-25(29)15-6-8-16(26)9-7-15)17-13-21(30-3)22-18(27)10-11-19(28)23(22)24(17)31-4/h5-11,13,20H,12H2,1-4H3
InChIKeyMECNPHJLKAXYBS-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.03
Rot. Bonds7

About [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate

[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate (PubChem CID 141325730) has the molecular formula C25H23FO6 and a molecular weight of 438.45 g/mol. Its IUPAC name is [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate
PubChem CID141325730
Molecular FormulaC25H23FO6
Molecular Weight438.45 g/mol
Exact Mass438.15
IUPAC Name[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate
SMILESCOc1cc(C(CC=C(C)C)OC(=O)c2ccc(F)cc2)c(OC)c2c1C(=O)C=CC2=O
InChIInChI=1S/C25H23FO6/c1-14(2)5-12-20(32-25(29)15-6-8-16(26)9-7-15)17-13-21(30-3)22-18(27)10-11-19(28)23(22)24(17)31-4/h5-11,13,20H,12H2,1-4H3
InChIKeyMECNPHJLKAXYBS-UHFFFAOYSA-N
XLogP5.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 152550705
1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
CID 11004512
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate
CID 75168340
[(1R)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] acetate
CID 118539095
[(1S)-1-[5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalen-2-yl]-4-methylpent-3-enyl] propanoate
CID 118539093
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681312
4-methyl-1-(1,4,5,8-tetramethoxynaphthalen-2-yl)pent-3-ene-1-thiol
CID 42604877
[4-acetyloxy-3-(1-hydroxy-4-methylpent-3-enyl)-5,8-dimethoxynaphthalen-1-yl] acetate
CID 141292091
N-(3-ethoxy-4-methoxyphenyl)-4-fluorobenzamide
CID 60794299
2-(5-acetyl-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 30843339
CID 170307924
CID 170307924
1-[2-(difluoromethyl)-4-fluoro-6-methoxyphenyl]ethanone
CID 131332595

Frequently Asked Questions

What is the IUPAC name of [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate?
The IUPAC name of [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate (CID 141325730) is [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate.
What is the SMILES notation for [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate?
The canonical SMILES for [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate is COc1cc(C(CC=C(C)C)OC(=O)c2ccc(F)cc2)c(OC)c2c1C(=O)C=CC2=O.
What is the InChIKey of [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate?
The InChIKey is MECNPHJLKAXYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO6/c1-14(2)5-12-20(32-25(29)15-6-8-16(26)9-7-15)17-13-21(30-3)22-18(27)10-11-19(28)23(22)24(17)31-4/h5-11,13,20H,12H2,1-4H3.
What are the key properties of [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate?
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate has a molecular weight of 438.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate is sourced from PubChem (CID 141325730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).