butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate

C23H27ClN4O5 — CID 150160816

IUPACbutyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
SMILESCCCCOC(=O)C(CCOC)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnc2)cc1=O
InChIInChI=1S/C23H27ClN4O5/c1-4-5-9-33-23(30)20(8-10-31-2)28-13-21(32-3)18(12-22(28)29)17-11-16(24)6-7-19(17)27-14-25-26-15-27/h6-7,11-15,20H,4-5,8-10H2,1-3H3
InChIKeyFHJSIXYNYHEMBA-UHFFFAOYSA-N
MW474.95 g/mol
LogP3.68
Rot. Bonds11

About butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate

butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate (PubChem CID 150160816) has the molecular formula C23H27ClN4O5 and a molecular weight of 474.95 g/mol. Its IUPAC name is butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate.

Molecular Properties

Compound Namebutyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
PubChem CID150160816
Molecular FormulaC23H27ClN4O5
Molecular Weight474.95 g/mol
Exact Mass474.17
IUPAC Namebutyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
SMILESCCCCOC(=O)C(CCOC)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnc2)cc1=O
InChIInChI=1S/C23H27ClN4O5/c1-4-5-9-33-23(30)20(8-10-31-2)28-13-21(32-3)18(12-22(28)29)17-11-16(24)6-7-19(17)27-14-25-26-15-27/h6-7,11-15,20H,4-5,8-10H2,1-3H3
InChIKeyFHJSIXYNYHEMBA-UHFFFAOYSA-N
XLogP3.68
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid
CID 135205840
2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride
CID 135205382
4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid
CID 160679709
4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
CID 135206033
4-[5-chloro-2-(4-fluoroimidazol-1-yl)phenyl]-5-methoxy-1-[5-methoxy-1-(2-methylindazol-5-yl)-2-oxopentan-3-yl]pyridin-2-one
CID 147445142
tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate
CID 135205339
2-[4-[5-chloro-2-(4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoic acid;hydrochloride
CID 135205913
4-(5-chloro-2-methylphenyl)-5-methoxy-1-(4-methoxybutan-2-yl)pyridin-2-one
CID 166879599
4-[3-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide
CID 152858501
4-chloro-2-[5-methoxy-1-(4-methoxybutan-2-yl)-2-oxo-4-pyridinyl]benzonitrile
CID 135270547
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(3-fluoro-4-methylphenyl)-4-methoxybutanamide
CID 166879666
2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 122550195

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
The IUPAC name of butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate (CID 150160816) is butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate.
What is the SMILES notation for butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
The canonical SMILES for butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate is CCCCOC(=O)C(CCOC)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnc2)cc1=O.
What is the InChIKey of butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
The InChIKey is FHJSIXYNYHEMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5/c1-4-5-9-33-23(30)20(8-10-31-2)28-13-21(32-3)18(12-22(28)29)17-11-16(24)6-7-19(17)27-14-25-26-15-27/h6-7,11-15,20H,4-5,8-10H2,1-3H3.
What are the key properties of butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate has a molecular weight of 474.95 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate is sourced from PubChem (CID 150160816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).