methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate

C19H21NO5 — CID 163606503

IUPACmethyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
SMILESC/C=C(\C(=O)OC)c1c(C(=O)OC)ccn1Cc1ccc(OC)cc1
InChIInChI=1S/C19H21NO5/c1-5-15(18(21)24-3)17-16(19(22)25-4)10-11-20(17)12-13-6-8-14(23-2)9-7-13/h5-11H,12H2,1-4H3/b15-5-
InChIKeyHCGWMMOKJBSOFO-WCSRMQSCSA-N
MW343.38 g/mol
LogP2.91
Rot. Bonds6

About methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate

methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate (PubChem CID 163606503) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
PubChem CID163606503
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
SMILESC/C=C(\C(=O)OC)c1c(C(=O)OC)ccn1Cc1ccc(OC)cc1
InChIInChI=1S/C19H21NO5/c1-5-15(18(21)24-3)17-16(19(22)25-4)10-11-20(17)12-13-6-8-14(23-2)9-7-13/h5-11H,12H2,1-4H3/b15-5-
InChIKeyHCGWMMOKJBSOFO-WCSRMQSCSA-N
XLogP2.91
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate (CID 163606503) is methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate is C/C=C(\C(=O)OC)c1c(C(=O)OC)ccn1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
The InChIKey is HCGWMMOKJBSOFO-WCSRMQSCSA-N. The full InChI is InChI=1S/C19H21NO5/c1-5-15(18(21)24-3)17-16(19(22)25-4)10-11-20(17)12-13-6-8-14(23-2)9-7-13/h5-11H,12H2,1-4H3/b15-5-.
What are the key properties of methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 163606503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).