[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate

C20H17ClN2O7 — CID 27998412

IUPAC[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)c2cc3cc(Cl)ccc3o2)cc1OC
InChIInChI=1S/C20H17ClN2O7/c1-27-15-5-3-11(8-16(15)28-2)19(25)23-22-18(24)10-29-20(26)17-9-12-7-13(21)4-6-14(12)30-17/h3-9H,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyCFHFXMZWJJAGNV-UHFFFAOYSA-N
MW432.82 g/mol
LogP2.72
Rot. Bonds6

About [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate

[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate (PubChem CID 27998412) has the molecular formula C20H17ClN2O7 and a molecular weight of 432.82 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
PubChem CID27998412
Molecular FormulaC20H17ClN2O7
Molecular Weight432.82 g/mol
Exact Mass432.07
IUPAC Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)c2cc3cc(Cl)ccc3o2)cc1OC
InChIInChI=1S/C20H17ClN2O7/c1-27-15-5-3-11(8-16(15)28-2)19(25)23-22-18(24)10-29-20(26)17-9-12-7-13(21)4-6-14(12)30-17/h3-9H,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyCFHFXMZWJJAGNV-UHFFFAOYSA-N
XLogP2.72
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55313953
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dimethoxybenzohydrazide
CID 1107945
5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 9269145
N-(6-chloro-2-oxochromen-3-yl)-3,4-dimethoxybenzamide
CID 1208241
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017426
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991562
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 9477631
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 29345614
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 27998441
N'-(4-chloro-2-iodobenzoyl)-3,4-dimethoxybenzohydrazide
CID 39714334
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 4-ethoxybenzoate
CID 7751673
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 41278695

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate (CID 27998412) is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate is COc1ccc(C(=O)NNC(=O)COC(=O)c2cc3cc(Cl)ccc3o2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is CFHFXMZWJJAGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O7/c1-27-15-5-3-11(8-16(15)28-2)19(25)23-22-18(24)10-29-20(26)17-9-12-7-13(21)4-6-14(12)30-17/h3-9H,10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 432.82 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 27998412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).