N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide

C35H32N4O6 — CID 19655925

IUPACN-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(NC(=O)c4ccccc4)cc3)N=C2C)ccc1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C35H32N4O6/c1-4-44-32-21-24(14-19-31(32)45-22-33(40)37-29-12-8-9-13-30(29)43-3)20-28-23(2)38-39(35(28)42)27-17-15-26(16-18-27)36-34(41)25-10-6-5-7-11-25/h5-21H,4,22H2,1-3H3,(H,36,41)(H,37,40)/b28-20-
InChIKeyNVECKUJGVSSPBL-RRAHZORUSA-N
MW604.66 g/mol
LogP6.17
Rot. Bonds11

About N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide

N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide (PubChem CID 19655925) has the molecular formula C35H32N4O6 and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide
PubChem CID19655925
Molecular FormulaC35H32N4O6
Molecular Weight604.66 g/mol
Exact Mass604.23
IUPAC NameN-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(NC(=O)c4ccccc4)cc3)N=C2C)ccc1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C35H32N4O6/c1-4-44-32-21-24(14-19-31(32)45-22-33(40)37-29-12-8-9-13-30(29)43-3)20-28-23(2)38-39(35(28)42)27-17-15-26(16-18-27)36-34(41)25-10-6-5-7-11-25/h5-21H,4,22H2,1-3H3,(H,36,41)(H,37,40)/b28-20-
InChIKeyNVECKUJGVSSPBL-RRAHZORUSA-N
XLogP6.17
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.17
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

2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19655759
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19616784
4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 4174750
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19655669
2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 1330133
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 6521429
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
methyl 4-[(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126384964
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 1016253

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide?
The IUPAC name of N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide (CID 19655925) is N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide is CCOc1cc(/C=C2\C(=O)N(c3ccc(NC(=O)c4ccccc4)cc3)N=C2C)ccc1OCC(=O)Nc1ccccc1OC.
What is the InChIKey of N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide?
The InChIKey is NVECKUJGVSSPBL-RRAHZORUSA-N. The full InChI is InChI=1S/C35H32N4O6/c1-4-44-32-21-24(14-19-31(32)45-22-33(40)37-29-12-8-9-13-30(29)43-3)20-28-23(2)38-39(35(28)42)27-17-15-26(16-18-27)36-34(41)25-10-6-5-7-11-25/h5-21H,4,22H2,1-3H3,(H,36,41)(H,37,40)/b28-20-.
What are the key properties of N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide?
N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide has a molecular weight of 604.66 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 19655925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).