ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C30H29N3O6 — CID 71833981

IUPACethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)C(=Cc3ccccc3OCC(=O)Nc3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C30H29N3O6/c1-4-37-25-16-12-23(13-17-25)31-28(34)19-39-27-9-7-6-8-22(27)18-26-20(3)32-33(29(26)35)24-14-10-21(11-15-24)30(36)38-5-2/h6-18H,4-5,19H2,1-3H3,(H,31,34)
InChIKeyUKBIKFVQOILKJZ-UHFFFAOYSA-N
MW527.58 g/mol
LogP5.09
Rot. Bonds10

About ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 71833981) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID71833981
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Nameethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)C(=Cc3ccccc3OCC(=O)Nc3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C30H29N3O6/c1-4-37-25-16-12-23(13-17-25)31-28(34)19-39-27-9-7-6-8-22(27)18-26-20(3)32-33(29(26)35)24-14-10-21(11-15-24)30(36)38-5-2/h6-18H,4-5,19H2,1-3H3,(H,31,34)
InChIKeyUKBIKFVQOILKJZ-UHFFFAOYSA-N
XLogP5.09
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4E)-4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 19590264
3-[(4E)-4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19616446
2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 71833941
2-[2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126224784
3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19616784
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1333920
ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633462
(E)-3-[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 19619505
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide
CID 19655925
ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 71834549
ethyl 4-[[2-[4-(tetrazol-1-yl)phenoxy]acetyl]amino]benzoate
CID 1259832

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 71833981) is ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is CCOC(=O)c1ccc(N2N=C(C)C(=Cc3ccccc3OCC(=O)Nc3ccc(OCC)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is UKBIKFVQOILKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-4-37-25-16-12-23(13-17-25)31-28(34)19-39-27-9-7-6-8-22(27)18-26-20(3)32-33(29(26)35)24-14-10-21(11-15-24)30(36)38-5-2/h6-18H,4-5,19H2,1-3H3,(H,31,34).
What are the key properties of ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 527.58 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 71833981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).