3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C29H27N3O7 — CID 19616784

IUPAC3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCOc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)N(c4cccc(C(=O)O)c4)N=C3C)cc2OC)cc1
InChIInChI=1S/C29H27N3O7/c1-4-38-23-11-9-21(10-12-23)30-27(33)17-39-25-13-8-19(15-26(25)37-3)14-24-18(2)31-32(28(24)34)22-7-5-6-20(16-22)29(35)36/h5-16H,4,17H2,1-3H3,(H,30,33)(H,35,36)/b24-14+
InChIKeyFINHXEHXJBHOAL-ZVHZXABRSA-N
MW529.55 g/mol
LogP4.62
Rot. Bonds10

About 3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 19616784) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is 3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID19616784
Molecular FormulaC29H27N3O7
Molecular Weight529.55 g/mol
Exact Mass529.18
IUPAC Name3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCOc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)N(c4cccc(C(=O)O)c4)N=C3C)cc2OC)cc1
InChIInChI=1S/C29H27N3O7/c1-4-38-23-11-9-21(10-12-23)30-27(33)17-39-25-13-8-19(15-26(25)37-3)14-24-18(2)31-32(28(24)34)22-7-5-6-20(16-22)29(35)36/h5-16H,4,17H2,1-3H3,(H,30,33)(H,35,36)/b24-14+
InChIKeyFINHXEHXJBHOAL-ZVHZXABRSA-N
XLogP4.62
TPSA126.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
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

3-[(4E)-4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19616446
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide
CID 19655925
3-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1022872
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 4075865
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 6003927
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 6521429
2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19655669
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
2-[4-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 5432402
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 27112646
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 19616784) is 3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CCOc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)N(c4cccc(C(=O)O)c4)N=C3C)cc2OC)cc1.
What is the InChIKey of 3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is FINHXEHXJBHOAL-ZVHZXABRSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-4-38-23-11-9-21(10-12-23)30-27(33)17-39-25-13-8-19(15-26(25)37-3)14-24-18(2)31-32(28(24)34)22-7-5-6-20(16-22)29(35)36/h5-16H,4,17H2,1-3H3,(H,30,33)(H,35,36)/b24-14+.
What are the key properties of 3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 529.55 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 19616784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).