pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate

C31H40N2O4 — CID 127041575

IUPACpyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate
SMILESCCn1c(C(=O)OCc2ccccn2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C31H40N2O4/c1-8-31(9-2,23-14-16-26(22(4)19-23)36-21-28(34)30(5,6)7)27-17-15-25(33(27)10-3)29(35)37-20-24-13-11-12-18-32-24/h11-19H,8-10,20-21H2,1-7H3
InChIKeySYRMFJYAABGDRA-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.67
Rot. Bonds11

About pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate

pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate (PubChem CID 127041575) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate
PubChem CID127041575
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Namepyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate
SMILESCCn1c(C(=O)OCc2ccccn2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C31H40N2O4/c1-8-31(9-2,23-14-16-26(22(4)19-23)36-21-28(34)30(5,6)7)27-17-15-25(33(27)10-3)29(35)37-20-24-13-11-12-18-32-24/h11-19H,8-10,20-21H2,1-7H3
InChIKeySYRMFJYAABGDRA-UHFFFAOYSA-N
XLogP6.67
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate (CID 127041575) is pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate is CCn1c(C(=O)OCc2ccccn2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate?
The InChIKey is SYRMFJYAABGDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-8-31(9-2,23-14-16-26(22(4)19-23)36-21-28(34)30(5,6)7)27-17-15-25(33(27)10-3)29(35)37-20-24-13-11-12-18-32-24/h11-19H,8-10,20-21H2,1-7H3.
What are the key properties of pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate?
pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 127041575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).