ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate

C20H20Cl2N4O5 — CID 19162724

IUPACethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3ccc(Cl)cc3Cl)c(C)c21
InChIInChI=1S/C20H20Cl2N4O5/c1-3-30-20(29)26-23-14-5-4-6-15-16(14)10(2)17(31-15)19(28)25-24-18(27)12-8-7-11(21)9-13(12)22/h7-9H,3-6H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/b23-14+
InChIKeyRUNZJBIFJLMISU-OEAKJJBVSA-N
MW467.31 g/mol
LogP3.76
Rot. Bonds4

About ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate

ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate (PubChem CID 19162724) has the molecular formula C20H20Cl2N4O5 and a molecular weight of 467.31 g/mol. Its IUPAC name is ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
PubChem CID19162724
Molecular FormulaC20H20Cl2N4O5
Molecular Weight467.31 g/mol
Exact Mass466.08
IUPAC Nameethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3ccc(Cl)cc3Cl)c(C)c21
InChIInChI=1S/C20H20Cl2N4O5/c1-3-30-20(29)26-23-14-5-4-6-15-16(14)10(2)17(31-15)19(28)25-24-18(27)12-8-7-11(21)9-13(12)22/h7-9H,3-6H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/b23-14+
InChIKeyRUNZJBIFJLMISU-OEAKJJBVSA-N
XLogP3.76
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156345
2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19158015
1-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-phenylthiourea
CID 19162556
ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162728
(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158006
(3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157933
ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate
CID 19162666
(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158050
2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157987
N-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163224
2-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
CID 19162394
ethyl N-[(E)-[3-methyl-2-(2-phenylethylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162671

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The IUPAC name of ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate (CID 19162724) is ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The canonical SMILES for ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate is CCOC(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)c3ccc(Cl)cc3Cl)c(C)c21.
What is the InChIKey of ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The InChIKey is RUNZJBIFJLMISU-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H20Cl2N4O5/c1-3-30-20(29)26-23-14-5-4-6-15-16(14)10(2)17(31-15)19(28)25-24-18(27)12-8-7-11(21)9-13(12)22/h7-9H,3-6H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/b23-14+.
What are the key properties of ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate has a molecular weight of 467.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate is sourced from PubChem (CID 19162724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).