[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate

C23H15ClO5 — CID 18835906

IUPAC[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccc(Cl)cc3)c1)C2=O
InChIInChI=1S/C23H15ClO5/c1-27-17-9-10-19-20(13-17)29-21(22(19)25)12-14-3-2-4-18(11-14)28-23(26)15-5-7-16(24)8-6-15/h2-13H,1H3/b21-12-
InChIKeyLKKVJPKWQYXSHV-MTJSOVHGSA-N
MW406.82 g/mol
LogP5.18
Rot. Bonds4

About [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate

[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 18835906) has the molecular formula C23H15ClO5 and a molecular weight of 406.82 g/mol. Its IUPAC name is [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
PubChem CID18835906
Molecular FormulaC23H15ClO5
Molecular Weight406.82 g/mol
Exact Mass406.06
IUPAC Name[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccc(Cl)cc3)c1)C2=O
InChIInChI=1S/C23H15ClO5/c1-27-17-9-10-19-20(13-17)29-21(22(19)25)12-14-3-2-4-18(11-14)28-23(26)15-5-7-16(24)8-6-15/h2-13H,1H3/b21-12-
InChIKeyLKKVJPKWQYXSHV-MTJSOVHGSA-N
XLogP5.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.82
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 19260808
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 3317908
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate
CID 5264330
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836008
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3938574

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate (CID 18835906) is [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate is COc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccc(Cl)cc3)c1)C2=O.
What is the InChIKey of [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate?
The InChIKey is LKKVJPKWQYXSHV-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H15ClO5/c1-27-17-9-10-19-20(13-17)29-21(22(19)25)12-14-3-2-4-18(11-14)28-23(26)15-5-7-16(24)8-6-15/h2-13H,1H3/b21-12-.
What are the key properties of [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate?
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 406.82 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 18835906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).