ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate

C22H23NO5 — CID 127028708

IUPACethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C(=O)N(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C22H23NO5/c1-3-27-22(25)19-14-23(13-16-9-11-18(26-2)12-10-16)21(24)20(19)28-15-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3
InChIKeyKYYKWQVSAHIBLB-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.07
Rot. Bonds8

About ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate (PubChem CID 127028708) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate
PubChem CID127028708
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C(=O)N(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C22H23NO5/c1-3-27-22(25)19-14-23(13-16-9-11-18(26-2)12-10-16)21(24)20(19)28-15-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3
InChIKeyKYYKWQVSAHIBLB-UHFFFAOYSA-N
XLogP3.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate (CID 127028708) is ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(OCc2ccccc2)C(=O)N(Cc2ccc(OC)cc2)C1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
The InChIKey is KYYKWQVSAHIBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-27-22(25)19-14-23(13-16-9-11-18(26-2)12-10-16)21(24)20(19)28-15-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylmethoxy-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 127028708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).