(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one

C25H18ClNO3 — CID 35493973

IUPAC(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c2ccccc21
InChIInChI=1S/C25H18ClNO3/c1-27-14-17(20-7-2-3-8-22(20)27)12-24-25(28)21-10-9-19(13-23(21)30-24)29-15-16-5-4-6-18(26)11-16/h2-14H,15H2,1H3/b24-12-
InChIKeyQCAMHPUNGSPIBN-MSXFZWOLSA-N
MW415.88 g/mol
LogP6.03
Rot. Bonds4

About (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 35493973) has the molecular formula C25H18ClNO3 and a molecular weight of 415.88 g/mol. Its IUPAC name is (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID35493973
Molecular FormulaC25H18ClNO3
Molecular Weight415.88 g/mol
Exact Mass415.10
IUPAC Name(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c2ccccc21
InChIInChI=1S/C25H18ClNO3/c1-27-14-17(20-7-2-3-8-22(20)27)12-24-25(28)21-10-9-19(13-23(21)30-24)29-15-16-5-4-6-18(26)11-16/h2-14H,15H2,1H3/b24-12-
InChIKeyQCAMHPUNGSPIBN-MSXFZWOLSA-N
XLogP6.03
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3691846
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261025
(2Z)-6-[(3-chlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2022262
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494021
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252
N-(2-methoxyethyl)-2-[[2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 163010924
6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 5177321
(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 177377469
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 35494062
(2Z)-6-[(3,4-dichlorophenyl)methoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2019431

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one (CID 35493973) is (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c2ccccc21.
What is the InChIKey of (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is QCAMHPUNGSPIBN-MSXFZWOLSA-N. The full InChI is InChI=1S/C25H18ClNO3/c1-27-14-17(20-7-2-3-8-22(20)27)12-24-25(28)21-10-9-19(13-23(21)30-24)29-15-16-5-4-6-18(26)11-16/h2-14H,15H2,1H3/b24-12-.
What are the key properties of (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 415.88 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 35493973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).