4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

C25H23ClN4O5 — CID 19155846

IUPAC4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C25H23ClN4O5/c1-15-22-19(27-29-24(32)16-10-12-17(26)13-11-16)8-5-9-20(22)35-23(15)25(33)30-28-21(31)14-34-18-6-3-2-4-7-18/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,28,31)(H,29,32)(H,30,33)/b27-19+
InChIKeyMIRAXPHVAFQKNS-ZXVVBBHZSA-N
MW494.94 g/mol
LogP3.55
Rot. Bonds6

About 4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19155846) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
PubChem CID19155846
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC Name4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C25H23ClN4O5/c1-15-22-19(27-29-24(32)16-10-12-17(26)13-11-16)8-5-9-20(22)35-23(15)25(33)30-28-21(31)14-34-18-6-3-2-4-7-18/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,28,31)(H,29,32)(H,30,33)/b27-19+
InChIKeyMIRAXPHVAFQKNS-ZXVVBBHZSA-N
XLogP3.55
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.55
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

3-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157526
4-chloro-N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155845
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenoxyacetamide
CID 19160195
2-hydroxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19163233
2-methoxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157358
4-methoxy-N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19158197
N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-nitrobenzamide
CID 19156503
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160231
N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161205
2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19158015
N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide
CID 19160703
2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
CID 19160376

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19155846) is 4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1c(C(=O)NNC(=O)COc2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1)CCC2.
What is the InChIKey of 4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The InChIKey is MIRAXPHVAFQKNS-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c1-15-22-19(27-29-24(32)16-10-12-17(26)13-11-16)8-5-9-20(22)35-23(15)25(33)30-28-21(31)14-34-18-6-3-2-4-7-18/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,28,31)(H,29,32)(H,30,33)/b27-19+.
What are the key properties of 4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 494.94 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19155846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).