ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate

C21H31NO5 — CID 68789808

IUPACethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1C(OCC)=NCC1C(C)(C)COCc1ccc(OC)cc1
InChIInChI=1S/C21H31NO5/c1-6-26-19-18(20(23)27-7-2)17(12-22-19)21(3,4)14-25-13-15-8-10-16(24-5)11-9-15/h8-11,17-18H,6-7,12-14H2,1-5H3
InChIKeyIGXSVCKBCUSFGF-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.48
Rot. Bonds9

About ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate

ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate (PubChem CID 68789808) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate
PubChem CID68789808
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1C(OCC)=NCC1C(C)(C)COCc1ccc(OC)cc1
InChIInChI=1S/C21H31NO5/c1-6-26-19-18(20(23)27-7-2)17(12-22-19)21(3,4)14-25-13-15-8-10-16(24-5)11-9-15/h8-11,17-18H,6-7,12-14H2,1-5H3
InChIKeyIGXSVCKBCUSFGF-UHFFFAOYSA-N
XLogP3.48
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate with MolForge

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Related Compounds

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ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate
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CID 56995818
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CID 39331926
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CID 90285225

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate (CID 68789808) is ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate is CCOC(=O)C1C(OCC)=NCC1C(C)(C)COCc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate?
The InChIKey is IGXSVCKBCUSFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-6-26-19-18(20(23)27-7-2)17(12-22-19)21(3,4)14-25-13-15-8-10-16(24-5)11-9-15/h8-11,17-18H,6-7,12-14H2,1-5H3.
What are the key properties of ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate?
ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 68789808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).