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

C23H15ClO5 — CID 18835966

IUPAC[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate
SMILESCOc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)c1ccccc1Cl)C2=O
InChIInChI=1S/C23H15ClO5/c1-27-15-10-11-17-20(13-15)28-21(22(17)25)12-14-6-2-5-9-19(14)29-23(26)16-7-3-4-8-18(16)24/h2-13H,1H3/b21-12-
InChIKeyWANLHQUAKURQIN-MTJSOVHGSA-N
MW406.82 g/mol
LogP5.18
Rot. Bonds4

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

[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate (PubChem CID 18835966) has the molecular formula C23H15ClO5 and a molecular weight of 406.82 g/mol. Its IUPAC name is [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate
PubChem CID18835966
Molecular FormulaC23H15ClO5
Molecular Weight406.82 g/mol
Exact Mass406.06
IUPAC Name[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate
SMILESCOc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)c1ccccc1Cl)C2=O
InChIInChI=1S/C23H15ClO5/c1-27-15-10-11-17-20(13-15)28-21(22(17)25)12-14-6-2-5-9-19(14)29-23(26)16-7-3-4-8-18(16)24/h2-13H,1H3/b21-12-
InChIKeyWANLHQUAKURQIN-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

[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylbenzoate
CID 18835885
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836006
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chlorobenzoate
CID 2009403
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835929
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
methyl (2S)-2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]propanoate
CID 7198127
[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate
CID 2024606
[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2031611
ethyl 2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetate
CID 7197689
[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 19260914
(2E)-2-[(2-aminophenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 177440525

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate (CID 18835966) is [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate is COc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)c1ccccc1Cl)C2=O.
What is the InChIKey of [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate?
The InChIKey is WANLHQUAKURQIN-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H15ClO5/c1-27-15-10-11-17-20(13-15)28-21(22(17)25)12-14-6-2-5-9-19(14)29-23(26)16-7-3-4-8-18(16)24/h2-13H,1H3/b21-12-.
What are the key properties of [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate?
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-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 [2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 18835966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).