(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one

C28H22BrNO5 — CID 95398714

IUPAC(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCCn1cc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C28H22BrNO5/c1-3-30-15-18(23-13-20(33-2)9-11-24(23)30)12-27-28(32)22-10-8-21(14-26(22)35-27)34-16-25(31)17-4-6-19(29)7-5-17/h4-15H,3,16H2,1-2H3/b27-12-
InChIKeyZXVAXSITTOTXQO-PPDIBHTLSA-N
MW532.39 g/mol
LogP6.31
Rot. Bonds7

About (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 95398714) has the molecular formula C28H22BrNO5 and a molecular weight of 532.39 g/mol. Its IUPAC name is (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID95398714
Molecular FormulaC28H22BrNO5
Molecular Weight532.39 g/mol
Exact Mass531.07
IUPAC Name(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCCn1cc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C28H22BrNO5/c1-3-30-15-18(23-13-20(33-2)9-11-24(23)30)12-27-28(32)22-10-8-21(14-26(22)35-27)34-16-25(31)17-4-6-19(29)7-5-17/h4-15H,3,16H2,1-2H3/b27-12-
InChIKeyZXVAXSITTOTXQO-PPDIBHTLSA-N
XLogP6.31
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.39
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 35494063
2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 35494269
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 35494062
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 35494213
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
2-[[(2Z)-2-[(1-ethylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 35494253
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
CID 95398893
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274361
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2022863
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3764476

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one (CID 95398714) is (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one is CCn1cc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)c2cc(OC)ccc21.
What is the InChIKey of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is ZXVAXSITTOTXQO-PPDIBHTLSA-N. The full InChI is InChI=1S/C28H22BrNO5/c1-3-30-15-18(23-13-20(33-2)9-11-24(23)30)12-27-28(32)22-10-8-21(14-26(22)35-27)34-16-25(31)17-4-6-19(29)7-5-17/h4-15H,3,16H2,1-2H3/b27-12-.
What are the key properties of (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 532.39 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 95398714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).