2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione

C28H21BrN2O5 — CID 4174756

IUPAC2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H21BrN2O5/c1-30-22(25(29)28(34)31(30)18-8-4-3-5-9-18)16-36-23-13-12-17(15-24(23)35-2)14-21-26(32)19-10-6-7-11-20(19)27(21)33/h3-15H,16H2,1-2H3
InChIKeyXEICVKCRMSAVGS-UHFFFAOYSA-N
MW545.39 g/mol
LogP4.99
Rot. Bonds6

About 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione

2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione (PubChem CID 4174756) has the molecular formula C28H21BrN2O5 and a molecular weight of 545.39 g/mol. Its IUPAC name is 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione
PubChem CID4174756
Molecular FormulaC28H21BrN2O5
Molecular Weight545.39 g/mol
Exact Mass544.06
IUPAC Name2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H21BrN2O5/c1-30-22(25(29)28(34)31(30)18-8-4-3-5-9-18)16-36-23-13-12-17(15-24(23)35-2)14-21-26(32)19-10-6-7-11-20(19)27(21)33/h3-15H,16H2,1-2H3
InChIKeyXEICVKCRMSAVGS-UHFFFAOYSA-N
XLogP4.99
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592485
[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535385
2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406606
5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one
CID 57365426
N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 1020513
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 2716431
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 37346306
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873089
2-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367900

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione (CID 4174756) is 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione is COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione?
The InChIKey is XEICVKCRMSAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN2O5/c1-30-22(25(29)28(34)31(30)18-8-4-3-5-9-18)16-36-23-13-12-17(15-24(23)35-2)14-21-26(32)19-10-6-7-11-20(19)27(21)33/h3-15H,16H2,1-2H3.
What are the key properties of 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione?
2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione has a molecular weight of 545.39 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 4174756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).