ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate

C27H29ClN2O8 — CID 54695856

IUPACethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1c(C)cc(O)c(C(c2ccc(Cl)cc2)c2c(O)cc(C)n(CC(=O)OCC)c2=O)c1=O
InChIInChI=1S/C27H29ClN2O8/c1-5-37-21(33)13-29-15(3)11-19(31)24(26(29)35)23(17-7-9-18(28)10-8-17)25-20(32)12-16(4)30(27(25)36)14-22(34)38-6-2/h7-12,23,31-32H,5-6,13-14H2,1-4H3
InChIKeyQGFWDRCSBIAKMN-UHFFFAOYSA-N
MW544.99 g/mol
LogP3.00
Rot. Bonds9

About ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate

ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate (PubChem CID 54695856) has the molecular formula C27H29ClN2O8 and a molecular weight of 544.99 g/mol. Its IUPAC name is ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate
PubChem CID54695856
Molecular FormulaC27H29ClN2O8
Molecular Weight544.99 g/mol
Exact Mass544.16
IUPAC Nameethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1c(C)cc(O)c(C(c2ccc(Cl)cc2)c2c(O)cc(C)n(CC(=O)OCC)c2=O)c1=O
InChIInChI=1S/C27H29ClN2O8/c1-5-37-21(33)13-29-15(3)11-19(31)24(26(29)35)23(17-7-9-18(28)10-8-17)25-20(32)12-16(4)30(27(25)36)14-22(34)38-6-2/h7-12,23,31-32H,5-6,13-14H2,1-4H3
InChIKeyQGFWDRCSBIAKMN-UHFFFAOYSA-N
XLogP3.00
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.99
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate (CID 54695856) is ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate is CCOC(=O)Cn1c(C)cc(O)c(C(c2ccc(Cl)cc2)c2c(O)cc(C)n(CC(=O)OCC)c2=O)c1=O.
What is the InChIKey of ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate?
The InChIKey is QGFWDRCSBIAKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O8/c1-5-37-21(33)13-29-15(3)11-19(31)24(26(29)35)23(17-7-9-18(28)10-8-17)25-20(32)12-16(4)30(27(25)36)14-22(34)38-6-2/h7-12,23,31-32H,5-6,13-14H2,1-4H3.
What are the key properties of ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate?
ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate has a molecular weight of 544.99 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-chlorophenyl)-[1-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]methyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 54695856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).