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

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

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Related Compounds

4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71585246
propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45259193
propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45266468
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methoxy-4-(3-methylphenoxy)benzamide
CID 71681352
3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide
CID 71681353
4-(2-hydroxy-3-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71681505
4-[[(4-Acetyloxy-3-methoxyphenyl)-oxomethyl]amino]benzoic acid
CID 804339
N-(4-acetylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide;oxalic acid
CID 16247286
2-ethoxyethyl 4-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoate
CID 1553954
2-{4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazin-1-yl}-N-(4-ethoxyphenyl)acetamide
CID 3241777
5-(3,4-Dimethoxy-phenyl)-1-phenyl-3-phenylamino-1,5-dihydro-pyrrol-2-one
CID 3730284
4-{[(2E)-2-cyano-3-(4-{[(3-fluorophenyl)carbonyl]oxy}-3-methoxyphenyl)prop-2-enoyl]amino}benzoic acid
CID 5810215

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).