[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate

C23H20FNO6 — CID 75168340

IUPAC[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate
SMILESCC(C)=CCC(OC(=O)Nc1ccc(F)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C23H20FNO6/c1-12(2)3-10-19(31-23(30)25-14-6-4-13(24)5-7-14)15-11-18(28)20-16(26)8-9-17(27)21(20)22(15)29/h3-9,11,19,26-27H,10H2,1-2H3,(H,25,30)
InChIKeyNTXYEYFWPWDUHC-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.52
Rot. Bonds5

About [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate

[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate (PubChem CID 75168340) has the molecular formula C23H20FNO6 and a molecular weight of 425.41 g/mol. Its IUPAC name is [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate
PubChem CID75168340
Molecular FormulaC23H20FNO6
Molecular Weight425.41 g/mol
Exact Mass425.13
IUPAC Name[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate
SMILESCC(C)=CCC(OC(=O)Nc1ccc(F)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C23H20FNO6/c1-12(2)3-10-19(31-23(30)25-14-6-4-13(24)5-7-14)15-11-18(28)20-16(26)8-9-17(27)21(20)22(15)29/h3-9,11,19,26-27H,10H2,1-2H3,(H,25,30)
InChIKeyNTXYEYFWPWDUHC-UHFFFAOYSA-N
XLogP4.52
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(3-chlorophenyl)carbamate
CID 46191120
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-thiophen-3-ylacetate
CID 71555097
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-(2,3-dimethylphenoxy)acetate
CID 71494875
5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;ethanol
CID 146295223
5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
CID 174804181
N-[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2-methylpropyl]-4-fluorobenzenesulfonamide
CID 44570925
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-fluorobenzoate
CID 141325730
[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778446
[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23976548
N-[4-(4-fluorophenyl)sulfonylphenyl]acetamide
CID 3080572
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
[(1S)-1-(4-fluorophenyl)ethyl] N-phenylcarbamate
CID 174582664

Frequently Asked Questions

What is the IUPAC name of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate?
The IUPAC name of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate (CID 75168340) is [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate?
The canonical SMILES for [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate is CC(C)=CCC(OC(=O)Nc1ccc(F)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate?
The InChIKey is NTXYEYFWPWDUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO6/c1-12(2)3-10-19(31-23(30)25-14-6-4-13(24)5-7-14)15-11-18(28)20-16(26)8-9-17(27)21(20)22(15)29/h3-9,11,19,26-27H,10H2,1-2H3,(H,25,30).
What are the key properties of [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate?
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate has a molecular weight of 425.41 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 75168340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).