tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate

C29H31ClN2O6 — CID 71074568

IUPACtert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
SMILESCCOC(=O)C(O)C(Cc1ccccc1Cl)NC(=O)c1cc(-c2ccccc2C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C29H31ClN2O6/c1-5-37-28(36)25(33)23(17-19-10-6-9-13-22(19)30)32-26(34)24-16-18(14-15-31-24)20-11-7-8-12-21(20)27(35)38-29(2,3)4/h6-16,23,25,33H,5,17H2,1-4H3,(H,32,34)
InChIKeyQVMOFJWFJBAZAY-UHFFFAOYSA-N
MW539.03 g/mol
LogP4.62
Rot. Bonds9

About tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate

tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate (PubChem CID 71074568) has the molecular formula C29H31ClN2O6 and a molecular weight of 539.03 g/mol. Its IUPAC name is tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
PubChem CID71074568
Molecular FormulaC29H31ClN2O6
Molecular Weight539.03 g/mol
Exact Mass538.19
IUPAC Nametert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
SMILESCCOC(=O)C(O)C(Cc1ccccc1Cl)NC(=O)c1cc(-c2ccccc2C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C29H31ClN2O6/c1-5-37-28(36)25(33)23(17-19-10-6-9-13-22(19)30)32-26(34)24-16-18(14-15-31-24)20-11-7-8-12-21(20)27(35)38-29(2,3)4/h6-16,23,25,33H,5,17H2,1-4H3,(H,32,34)
InChIKeyQVMOFJWFJBAZAY-UHFFFAOYSA-N
XLogP4.62
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate?
The IUPAC name of tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate (CID 71074568) is tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate.
What is the SMILES notation for tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate?
The canonical SMILES for tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate is CCOC(=O)C(O)C(Cc1ccccc1Cl)NC(=O)c1cc(-c2ccccc2C(=O)OC(C)(C)C)ccn1.
What is the InChIKey of tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate?
The InChIKey is QVMOFJWFJBAZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O6/c1-5-37-28(36)25(33)23(17-19-10-6-9-13-22(19)30)32-26(34)24-16-18(14-15-31-24)20-11-7-8-12-21(20)27(35)38-29(2,3)4/h6-16,23,25,33H,5,17H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate?
tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate has a molecular weight of 539.03 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate is sourced from PubChem (CID 71074568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).