(3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one

C17H14ClNO3 — CID 132577939

IUPAC(3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one
SMILESCOc1cccc2c1C(=O)N(OC)/C2=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3/c1-21-15-5-3-4-13-14(19(22-2)17(20)16(13)15)10-11-6-8-12(18)9-7-11/h3-10H,1-2H3/b14-10+
InChIKeyLPZCDYNWSJBMHV-GXDHUFHOSA-N
MW315.76 g/mol
LogP3.86
Rot. Bonds3

About (3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one

(3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one (PubChem CID 132577939) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one
PubChem CID132577939
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one
SMILESCOc1cccc2c1C(=O)N(OC)/C2=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3/c1-21-15-5-3-4-13-14(19(22-2)17(20)16(13)15)10-11-6-8-12(18)9-7-11/h3-10H,1-2H3/b14-10+
InChIKeyLPZCDYNWSJBMHV-GXDHUFHOSA-N
XLogP3.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
(2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one
CID 12825920
4-(2,6-dimethoxyphenyl)-3-fluorobenzaldehyde
CID 116810904
2-(4-chlorophenyl)sulfanyl-8-methoxynaphthalene-1,4-dione
CID 6481306
1,5-dimethoxyfluoren-9-one
CID 19594782
4-chlorobenzaldehyde;1-methoxy-2-methylbenzene
CID 144659378
2-[(4-chlorophenyl)methyl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 4054509
1,8-dichloro-10-[(4-methoxyphenyl)methylidene]anthracen-9-one
CID 46855479
3-chloro-4-(2-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110583869
1-fluoro-2-(2-fluorophenyl)-3-methoxybenzene
CID 46312197
1-[(E)-2-(4-chlorophenyl)ethenyl]-2,3-dimethoxybenzene
CID 138660638
3-(4-chlorophenyl)-9-methoxypyrimido[5,4-b]indole-2,4-dione
CID 74414239

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one (CID 132577939) is (3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one is COc1cccc2c1C(=O)N(OC)/C2=C/c1ccc(Cl)cc1.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one?
The InChIKey is LPZCDYNWSJBMHV-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-21-15-5-3-4-13-14(19(22-2)17(20)16(13)15)10-11-6-8-12(18)9-7-11/h3-10H,1-2H3/b14-10+.
What are the key properties of (3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one?
(3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one has a molecular weight of 315.76 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)methylidene]-2,7-dimethoxyisoindol-1-one is sourced from PubChem (CID 132577939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).