7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione

C23H23ClN4O2 — CID 53492031

IUPAC7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione
SMILESCCC(C)c1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2CCCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O2/c1-3-14(2)16-8-11-19-18(13-16)25-20-21(26-23(30)27-22(20)29)28(19)12-4-5-15-6-9-17(24)10-7-15/h6-11,13-14H,3-5,12H2,1-2H3,(H,27,29,30)
InChIKeyWVSHYVZERGLYFO-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.38
Rot. Bonds6

About 7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione

7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione (PubChem CID 53492031) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione
PubChem CID53492031
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione
SMILESCCC(C)c1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2CCCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O2/c1-3-14(2)16-8-11-19-18(13-16)25-20-21(26-23(30)27-22(20)29)28(19)12-4-5-15-6-9-17(24)10-7-15/h6-11,13-14H,3-5,12H2,1-2H3,(H,27,29,30)
InChIKeyWVSHYVZERGLYFO-UHFFFAOYSA-N
XLogP4.38
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-[3-(4-chlorophenyl)pentyl]-7-propan-2-ylbenzo[g]pteridine-2,4-dione
CID 53491758
10-[3-(4-fluorophenyl)propyl]-7-propylbenzo[g]pteridine-2,4-dione
CID 53492166
7-tert-butyl-10-[3-(4-methylphenyl)propyl]benzo[g]pteridine-2,4-dione
CID 89398754
7,8-dimethyl-10-[3-(4-methylphenyl)propyl]benzo[g]pteridine-2,4-dione
CID 53492640
3-[10-[3-(4-chlorophenyl)propyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]propanamide
CID 89396216
7-chloro-8-ethyl-10-(3-phenylpropyl)benzo[g]pteridine-2,4-dione
CID 176777977
7,8-dimethyl-10-(4-phenylbutyl)benzo[g]pteridine-2,4-dione
CID 88899590
8-(dimethylamino)-7-methyl-10-(3-phenylpropyl)benzo[g]pteridine-2,4-dione
CID 53491690
7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid
CID 87168225
10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione
CID 91207684
8-cyclopropyl-7-methyl-10-(3-phenylpropyl)benzo[g]pteridine-2,4-dione
CID 53492508
7-ethyl-8-methyl-10-[3-(3-methylphenyl)propyl]benzo[g]pteridine-2,4-dione;tris(7-methyl-10-[3-(4-methylphenyl)propyl]-8-propylbenzo[g]pteridine-2,4-dione);10-[3-(4-methylphenyl)propyl]-8-propan-2-ylbenzo[g]pteridine-2,4-dione
CID 157409490

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of 7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione (CID 53492031) is 7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for 7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione is CCC(C)c1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2CCCc1ccc(Cl)cc1.
What is the InChIKey of 7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione?
The InChIKey is WVSHYVZERGLYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-3-14(2)16-8-11-19-18(13-16)25-20-21(26-23(30)27-22(20)29)28(19)12-4-5-15-6-9-17(24)10-7-15/h6-11,13-14H,3-5,12H2,1-2H3,(H,27,29,30).
What are the key properties of 7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione?
7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione has a molecular weight of 422.92 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-10-[3-(4-chlorophenyl)propyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 53492031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).