4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C28H24IN3O7 — CID 4174750

IUPAC4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1ccccc1NC(=O)COc1c(I)cc(C=C2C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OC
InChIInChI=1S/C28H24IN3O7/c1-16-20(27(34)32(31-16)19-10-8-18(9-11-19)28(35)36)12-17-13-21(29)26(24(14-17)38-3)39-15-25(33)30-22-6-4-5-7-23(22)37-2/h4-14H,15H2,1-3H3,(H,30,33)(H,35,36)
InChIKeyWEXZRCBOHPDKKP-UHFFFAOYSA-N
MW641.42 g/mol
LogP4.83
Rot. Bonds9

About 4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 4174750) has the molecular formula C28H24IN3O7 and a molecular weight of 641.42 g/mol. Its IUPAC name is 4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID4174750
Molecular FormulaC28H24IN3O7
Molecular Weight641.42 g/mol
Exact Mass641.07
IUPAC Name4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1ccccc1NC(=O)COc1c(I)cc(C=C2C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OC
InChIInChI=1S/C28H24IN3O7/c1-16-20(27(34)32(31-16)19-10-8-18(9-11-19)28(35)36)12-17-13-21(29)26(24(14-17)38-3)39-15-25(33)30-22-6-4-5-7-23(22)37-2/h4-14H,15H2,1-3H3,(H,30,33)(H,35,36)
InChIKeyWEXZRCBOHPDKKP-UHFFFAOYSA-N
XLogP4.83
TPSA126.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.42
LogP ≤ 54.83
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': 'iodine', '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
N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide
CID 19655925
4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4095018
3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50887414
N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126272033
methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
CID 126049939
4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655728
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126051304
4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4686181
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 4174750) is 4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1ccccc1NC(=O)COc1c(I)cc(C=C2C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OC.
What is the InChIKey of 4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is WEXZRCBOHPDKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24IN3O7/c1-16-20(27(34)32(31-16)19-10-8-18(9-11-19)28(35)36)12-17-13-21(29)26(24(14-17)38-3)39-15-25(33)30-22-6-4-5-7-23(22)37-2/h4-14H,15H2,1-3H3,(H,30,33)(H,35,36).
What are the key properties of 4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 641.42 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 4174750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).