[2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate

C25H18ClNO6 — CID 18883737

IUPAC[2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2OC(C)=O)cc1Cl
InChIInChI=1S/C25H18ClNO6/c1-14(28)32-20-10-6-4-8-17(20)25(30)27-22-16-7-3-5-9-19(16)33-24(22)23(29)15-11-12-21(31-2)18(26)13-15/h3-13H,1-2H3,(H,27,30)
InChIKeyKYNYWHSCVYMRIY-UHFFFAOYSA-N
MW463.87 g/mol
LogP5.50
Rot. Bonds6

About [2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate

[2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate (PubChem CID 18883737) has the molecular formula C25H18ClNO6 and a molecular weight of 463.87 g/mol. Its IUPAC name is [2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate
PubChem CID18883737
Molecular FormulaC25H18ClNO6
Molecular Weight463.87 g/mol
Exact Mass463.08
IUPAC Name[2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2OC(C)=O)cc1Cl
InChIInChI=1S/C25H18ClNO6/c1-14(28)32-20-10-6-4-8-17(20)25(30)27-22-16-7-3-5-9-19(16)33-24(22)23(29)15-11-12-21(31-2)18(26)13-15/h3-13H,1-2H3,(H,27,30)
InChIKeyKYNYWHSCVYMRIY-UHFFFAOYSA-N
XLogP5.50
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.87
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate
CID 18883704
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-fluorobenzamide
CID 18848021
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide
CID 1423526
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 35339570
3,5-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-hexoxybenzamide
CID 18848207
(3-chloro-4-methoxyphenyl)-[3-[(2-chlorophenyl)methylamino]-1-benzofuran-2-yl]methanone
CID 110826567
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-fluorophenoxy)propanamide
CID 18848000
3,6-dichloro-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
CID 18848131
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(2,3-dimethylphenoxy)propanamide
CID 18848009
3-butoxy-N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848018
N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829831
4-chloro-N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829839

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate (CID 18883737) is [2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate is COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2OC(C)=O)cc1Cl.
What is the InChIKey of [2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is KYNYWHSCVYMRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO6/c1-14(28)32-20-10-6-4-8-17(20)25(30)27-22-16-7-3-5-9-19(16)33-24(22)23(29)15-11-12-21(31-2)18(26)13-15/h3-13H,1-2H3,(H,27,30).
What are the key properties of [2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate?
[2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 463.87 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 18883737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).