[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate

C27H28ClNO5 — CID 3562376

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)c(C)n1CC1CCCO1
InChIInChI=1S/C27H28ClNO5/c1-18-14-23(19(2)29(18)15-21-9-7-13-32-21)25(30)17-34-27(31)22-10-4-6-12-26(22)33-16-20-8-3-5-11-24(20)28/h3-6,8,10-12,14,21H,7,9,13,15-17H2,1-2H3
InChIKeyJEUVFYSJOLKWDR-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.56
Rot. Bonds9

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate (PubChem CID 3562376) has the molecular formula C27H28ClNO5 and a molecular weight of 481.98 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate
PubChem CID3562376
Molecular FormulaC27H28ClNO5
Molecular Weight481.98 g/mol
Exact Mass481.17
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)c(C)n1CC1CCCO1
InChIInChI=1S/C27H28ClNO5/c1-18-14-23(19(2)29(18)15-21-9-7-13-32-21)25(30)17-34-27(31)22-10-4-6-12-26(22)33-16-20-8-3-5-11-24(20)28/h3-6,8,10-12,14,21H,7,9,13,15-17H2,1-2H3
InChIKeyJEUVFYSJOLKWDR-UHFFFAOYSA-N
XLogP5.56
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate (CID 3562376) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate is Cc1cc(C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate?
The InChIKey is JEUVFYSJOLKWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5/c1-18-14-23(19(2)29(18)15-21-9-7-13-32-21)25(30)17-34-27(31)22-10-4-6-12-26(22)33-16-20-8-3-5-11-24(20)28/h3-6,8,10-12,14,21H,7,9,13,15-17H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate has a molecular weight of 481.98 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 3562376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).