ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate

C26H38ClNO4 — CID 158601359

IUPACethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate
SMILESCCOC(=O)CCCN1C=C(C(C)(C)C)C(c2ccc(OCC(C)(C)C)c(Cl)c2)CC1=O
InChIInChI=1S/C26H38ClNO4/c1-8-31-24(30)10-9-13-28-16-20(26(5,6)7)19(15-23(28)29)18-11-12-22(21(27)14-18)32-17-25(2,3)4/h11-12,14,16,19H,8-10,13,15,17H2,1-7H3
InChIKeySUOCESVLYMTIOR-UHFFFAOYSA-N
MW464.05 g/mol
LogP6.35
Rot. Bonds8

About ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate

ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate (PubChem CID 158601359) has the molecular formula C26H38ClNO4 and a molecular weight of 464.05 g/mol. Its IUPAC name is ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate
PubChem CID158601359
Molecular FormulaC26H38ClNO4
Molecular Weight464.05 g/mol
Exact Mass463.25
IUPAC Nameethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate
SMILESCCOC(=O)CCCN1C=C(C(C)(C)C)C(c2ccc(OCC(C)(C)C)c(Cl)c2)CC1=O
InChIInChI=1S/C26H38ClNO4/c1-8-31-24(30)10-9-13-28-16-20(26(5,6)7)19(15-23(28)29)18-11-12-22(21(27)14-18)32-17-25(2,3)4/h11-12,14,16,19H,8-10,13,15,17H2,1-7H3
InChIKeySUOCESVLYMTIOR-UHFFFAOYSA-N
XLogP6.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate (CID 158601359) is ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate is CCOC(=O)CCCN1C=C(C(C)(C)C)C(c2ccc(OCC(C)(C)C)c(Cl)c2)CC1=O.
What is the InChIKey of ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate?
The InChIKey is SUOCESVLYMTIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClNO4/c1-8-31-24(30)10-9-13-28-16-20(26(5,6)7)19(15-23(28)29)18-11-12-22(21(27)14-18)32-17-25(2,3)4/h11-12,14,16,19H,8-10,13,15,17H2,1-7H3.
What are the key properties of ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate?
ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate has a molecular weight of 464.05 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate is sourced from PubChem (CID 158601359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).