ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate

C30H30N2O7 — CID 4593297

IUPACethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(c3ccc(O)c(OCC)c3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1
InChIInChI=1S/C30H30N2O7/c1-4-37-27-17-21(11-16-26(27)33)25-18-24(31-22-12-7-19(8-13-22)29(35)38-5-2)28(34)32(25)23-14-9-20(10-15-23)30(36)39-6-3/h7-18,25,31,33H,4-6H2,1-3H3
InChIKeyCXLFDHORYFTQQX-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.23
Rot. Bonds10

About ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate

ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate (PubChem CID 4593297) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate
PubChem CID4593297
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Nameethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(c3ccc(O)c(OCC)c3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1
InChIInChI=1S/C30H30N2O7/c1-4-37-27-17-21(11-16-26(27)33)25-18-24(31-22-12-7-19(8-13-22)29(35)38-5-2)28(34)32(25)23-14-9-20(10-15-23)30(36)39-6-3/h7-18,25,31,33H,4-6H2,1-3H3
InChIKeyCXLFDHORYFTQQX-UHFFFAOYSA-N
XLogP5.23
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate (CID 4593297) is ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate is CCOC(=O)c1ccc(NC2=CC(c3ccc(O)c(OCC)c3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
The InChIKey is CXLFDHORYFTQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-4-37-27-17-21(11-16-26(27)33)25-18-24(31-22-12-7-19(8-13-22)29(35)38-5-2)28(34)32(25)23-14-9-20(10-15-23)30(36)39-6-3/h7-18,25,31,33H,4-6H2,1-3H3.
What are the key properties of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate has a molecular weight of 530.58 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate is sourced from PubChem (CID 4593297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).