ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate

C31H28N2O7 — CID 154028014

IUPACethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2CC(c3cc4cc(OC)ccc4oc3=O)=NN2c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C31H28N2O7/c1-4-38-29(34)20-8-6-19(7-9-20)27-18-26(25-17-22-16-24(37-3)14-15-28(22)40-31(25)36)32-33(27)23-12-10-21(11-13-23)30(35)39-5-2/h6-17,27H,4-5,18H2,1-3H3
InChIKeyUIZCMXOQWXCLGU-UHFFFAOYSA-N
MW540.57 g/mol
LogP5.51
Rot. Bonds8

About ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate

ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate (PubChem CID 154028014) has the molecular formula C31H28N2O7 and a molecular weight of 540.57 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate
PubChem CID154028014
Molecular FormulaC31H28N2O7
Molecular Weight540.57 g/mol
Exact Mass540.19
IUPAC Nameethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(C2CC(c3cc4cc(OC)ccc4oc3=O)=NN2c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C31H28N2O7/c1-4-38-29(34)20-8-6-19(7-9-20)27-18-26(25-17-22-16-24(37-3)14-15-28(22)40-31(25)36)32-33(27)23-12-10-21(11-13-23)30(35)39-5-2/h6-17,27H,4-5,18H2,1-3H3
InChIKeyUIZCMXOQWXCLGU-UHFFFAOYSA-N
XLogP5.51
TPSA107.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate
CID 154028008
11-[4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoyl]oxyundecyl-triphenylphosphanium
CID 154028001
ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate
CID 101244113
3-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethylamino]propyl 4-[5-(6-methoxy-2-oxochromen-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzoate
CID 154028016
ethyl 4-[3-[7-(3-bromopropoxy)-2-oxochromen-3-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate
CID 154028022
4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164620461
4-[2,3-bis(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 70518687
diethyl 1-(4-methoxyphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate
CID 71739972
4-[3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164612211
ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697592
N-butyl-4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzamide
CID 164610273
ethyl 4-[[2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 43843934

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate?
The IUPAC name of ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate (CID 154028014) is ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate is CCOC(=O)c1ccc(C2CC(c3cc4cc(OC)ccc4oc3=O)=NN2c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate?
The InChIKey is UIZCMXOQWXCLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O7/c1-4-38-29(34)20-8-6-19(7-9-20)27-18-26(25-17-22-16-24(37-3)14-15-28(22)40-31(25)36)32-33(27)23-12-10-21(11-13-23)30(35)39-5-2/h6-17,27H,4-5,18H2,1-3H3.
What are the key properties of ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate?
ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate has a molecular weight of 540.57 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethoxycarbonylphenyl)-5-(6-methoxy-2-oxochromen-3-yl)-3,4-dihydropyrazol-3-yl]benzoate is sourced from PubChem (CID 154028014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).