2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid

C19H13BrO6 — CID 1010757

IUPAC2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C19H13BrO6/c1-25-15-7-10(14(20)8-16(15)26-9-17(21)22)6-13-18(23)11-4-2-3-5-12(11)19(13)24/h2-8H,9H2,1H3,(H,21,22)
InChIKeyJHBXTQWPGLMQRU-UHFFFAOYSA-N
MW417.21 g/mol
LogP3.38
Rot. Bonds5

About 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid

2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 1010757) has the molecular formula C19H13BrO6 and a molecular weight of 417.21 g/mol. Its IUPAC name is 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid
PubChem CID1010757
Molecular FormulaC19H13BrO6
Molecular Weight417.21 g/mol
Exact Mass415.99
IUPAC Name2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C19H13BrO6/c1-25-15-7-10(14(20)8-16(15)26-9-17(21)22)6-13-18(23)11-4-2-3-5-12(11)19(13)24/h2-8H,9H2,1H3,(H,21,22)
InChIKeyJHBXTQWPGLMQRU-UHFFFAOYSA-N
XLogP3.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid
CID 126120616
2-[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetic acid
CID 706218
2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1223132
2-[4-[(Z)-(2-benzoylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid
CID 137065402
2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 126248283
2-[5-bromo-4-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1325025
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267
(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2697166
2-[5-bromo-4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231686
2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126038013
2-[5-bromo-4-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 2902248
(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126060

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid (CID 1010757) is 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid is COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is JHBXTQWPGLMQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO6/c1-25-15-7-10(14(20)8-16(15)26-9-17(21)22)6-13-18(23)11-4-2-3-5-12(11)19(13)24/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 417.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 1010757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).