[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate

C21H17ClO5 — CID 1131446

IUPAC[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
SMILESCOc1cc(C=C2C=C(c3ccc(C)cc3)OC2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C21H17ClO5/c1-12-4-6-15(7-5-12)18-11-16(21(24)27-18)8-14-9-17(22)20(26-13(2)23)19(10-14)25-3/h4-11H,1-3H3
InChIKeyKRJQWUOXYMTSPK-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.56
Rot. Bonds4

About [2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate

[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate (PubChem CID 1131446) has the molecular formula C21H17ClO5 and a molecular weight of 384.82 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
PubChem CID1131446
Molecular FormulaC21H17ClO5
Molecular Weight384.82 g/mol
Exact Mass384.08
IUPAC Name[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
SMILESCOc1cc(C=C2C=C(c3ccc(C)cc3)OC2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C21H17ClO5/c1-12-4-6-15(7-5-12)18-11-16(21(24)27-18)8-14-9-17(22)20(26-13(2)23)19(10-14)25-3/h4-11H,1-3H3
InChIKeyKRJQWUOXYMTSPK-UHFFFAOYSA-N
XLogP4.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 2261084
(3Z)-5-(4-propan-2-ylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 6034938
[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2263953
(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
[2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1131442
(3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one
CID 98095800
[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
CID 5277443
[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 878185
[2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2880838
[4-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 877505
(3Z)-5-(4-bromophenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 2256990
[2-ethoxy-4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1362858

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate (CID 1131446) is [2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate is COc1cc(C=C2C=C(c3ccc(C)cc3)OC2=O)cc(Cl)c1OC(C)=O.
What is the InChIKey of [2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The InChIKey is KRJQWUOXYMTSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO5/c1-12-4-6-15(7-5-12)18-11-16(21(24)27-18)8-14-9-17(22)20(26-13(2)23)19(10-14)25-3/h4-11H,1-3H3.
What are the key properties of [2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate has a molecular weight of 384.82 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 1131446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).