ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate

C27H23NO4 — CID 1083587

IUPACethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccccc3OC)C2=O)cc1
InChIInChI=1S/C27H23NO4/c1-3-32-27(30)21-15-13-19(14-16-21)17-22-18-24(20-9-5-4-6-10-20)28(26(22)29)23-11-7-8-12-25(23)31-2/h4-18H,3H2,1-2H3/b22-17-
InChIKeyMKVICTMTYWJDCW-XLNRJJMWSA-N
MW425.48 g/mol
LogP5.34
Rot. Bonds6

About ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate

ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate (PubChem CID 1083587) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate
PubChem CID1083587
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Nameethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccccc3OC)C2=O)cc1
InChIInChI=1S/C27H23NO4/c1-3-32-27(30)21-15-13-19(14-16-21)17-22-18-24(20-9-5-4-6-10-20)28(26(22)29)23-11-7-8-12-25(23)31-2/h4-18H,3H2,1-2H3/b22-17-
InChIKeyMKVICTMTYWJDCW-XLNRJJMWSA-N
XLogP5.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate?
The IUPAC name of ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate (CID 1083587) is ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate.
What is the SMILES notation for ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate?
The canonical SMILES for ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate is CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccccc3OC)C2=O)cc1.
What is the InChIKey of ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate?
The InChIKey is MKVICTMTYWJDCW-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H23NO4/c1-3-32-27(30)21-15-13-19(14-16-21)17-22-18-24(20-9-5-4-6-10-20)28(26(22)29)23-11-7-8-12-25(23)31-2/h4-18H,3H2,1-2H3/b22-17-.
What are the key properties of ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate?
ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate has a molecular weight of 425.48 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate is sourced from PubChem (CID 1083587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).