ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate

C19H25NO4 — CID 4549814

IUPACethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C
InChIInChI=1S/C19H25NO4/c1-6-23-17-9-8-15(11-18(17)22-5)12-20-13(3)10-16(14(20)4)19(21)24-7-2/h8-11H,6-7,12H2,1-5H3
InChIKeyZBBDKQDXMNTVJM-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.74
Rot. Bonds7

About ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 4549814) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID4549814
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C
InChIInChI=1S/C19H25NO4/c1-6-23-17-9-8-15(11-18(17)22-5)12-20-13(3)10-16(14(20)4)19(21)24-7-2/h8-11H,6-7,12H2,1-5H3
InChIKeyZBBDKQDXMNTVJM-UHFFFAOYSA-N
XLogP3.74
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 908388
CID 908388
CID 2398662
CID 2398662
CID 666390
CID 666390
CID 915889
CID 915889
CID 2475619
CID 2475619
CID 658482
CID 658482
CID 658742
CID 658742
CID 974671
CID 974671
CID 1418715
CID 1418715
CID 1898833
CID 1898833
CID 2128817
CID 2128817
CID 2424508
CID 2424508

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (CID 4549814) is ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C.
What is the InChIKey of ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ZBBDKQDXMNTVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-6-23-17-9-8-15(11-18(17)22-5)12-20-13(3)10-16(14(20)4)19(21)24-7-2/h8-11H,6-7,12H2,1-5H3.
What are the key properties of ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 4549814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).