methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate

C22H25NO4 — CID 89333309

IUPACmethyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
SMILESC=C(OCC)C(=C=CC)c1c(C(=O)OC)ccn1Cc1ccc(OC)cc1
InChIInChI=1S/C22H25NO4/c1-6-8-19(16(3)27-7-2)21-20(22(24)26-5)13-14-23(21)15-17-9-11-18(25-4)12-10-17/h6,9-14H,3,7,15H2,1-2,4-5H3
InChIKeyLBYIUIPQPAEJKW-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.44
Rot. Bonds8

About methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate

methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate (PubChem CID 89333309) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
PubChem CID89333309
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
SMILESC=C(OCC)C(=C=CC)c1c(C(=O)OC)ccn1Cc1ccc(OC)cc1
InChIInChI=1S/C22H25NO4/c1-6-8-19(16(3)27-7-2)21-20(22(24)26-5)13-14-23(21)15-17-9-11-18(25-4)12-10-17/h6,9-14H,3,7,15H2,1-2,4-5H3
InChIKeyLBYIUIPQPAEJKW-UHFFFAOYSA-N
XLogP4.44
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(Z)-1-methoxy-1-oxobut-2-en-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
CID 163606503
methyl 2-(1-amino-3-methoxy-3-oxoprop-1-en-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate;methyl 2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate
CID 159753429
methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate
CID 84618010
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate
CID 151363085
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
carbon dioxide;methyl 1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-5-carboxylate
CID 159506500
ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate
CID 46835601
ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306948
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate
CID 58460253
ethyl 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)imidazole-4-carboxylate
CID 162684166
methyl 2-ethenyl-5-[(4-methoxyphenyl)methyl]-3,4-dimethylbenzoate
CID 118468109

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate (CID 89333309) is methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate is C=C(OCC)C(=C=CC)c1c(C(=O)OC)ccn1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
The InChIKey is LBYIUIPQPAEJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-6-8-19(16(3)27-7-2)21-20(22(24)26-5)13-14-23(21)15-17-9-11-18(25-4)12-10-17/h6,9-14H,3,7,15H2,1-2,4-5H3.
What are the key properties of methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate?
methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxyhexa-1,3,4-trien-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 89333309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).