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

C24H20ClFN4O4 — CID 19157513

IUPAC3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2
InChIInChI=1S/C24H20ClFN4O4/c1-13-20-18(27-28-23(32)15-4-2-5-16(25)12-15)6-3-7-19(20)34-21(13)24(33)30-29-22(31)14-8-10-17(26)11-9-14/h2,4-5,8-12H,3,6-7H2,1H3,(H,28,32)(H,29,31)(H,30,33)/b27-18+
InChIKeyBVXJPRDCISFOTO-OVVQPSECSA-N
MW482.90 g/mol
LogP3.93
Rot. Bonds4

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

3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19157513) has the molecular formula C24H20ClFN4O4 and a molecular weight of 482.90 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
PubChem CID19157513
Molecular FormulaC24H20ClFN4O4
Molecular Weight482.90 g/mol
Exact Mass482.12
IUPAC Name3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2
InChIInChI=1S/C24H20ClFN4O4/c1-13-20-18(27-28-23(32)15-4-2-5-16(25)12-15)6-3-7-19(20)34-21(13)24(33)30-29-22(31)14-8-10-17(26)11-9-14/h2,4-5,8-12H,3,6-7H2,1H3,(H,28,32)(H,29,31)(H,30,33)/b27-18+
InChIKeyBVXJPRDCISFOTO-OVVQPSECSA-N
XLogP3.93
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157523
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzenesulfonamide
CID 19163059
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157184
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161214
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157529
N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide
CID 19160703
3-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157526
(4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156101
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157484
4-fluoro-N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156172
3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157514
2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19158015

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The IUPAC name of 3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19157513) is 3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The canonical SMILES for 3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2.
What is the InChIKey of 3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The InChIKey is BVXJPRDCISFOTO-OVVQPSECSA-N. The full InChI is InChI=1S/C24H20ClFN4O4/c1-13-20-18(27-28-23(32)15-4-2-5-16(25)12-15)6-3-7-19(20)34-21(13)24(33)30-29-22(31)14-8-10-17(26)11-9-14/h2,4-5,8-12H,3,6-7H2,1H3,(H,28,32)(H,29,31)(H,30,33)/b27-18+.
What are the key properties of 3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 482.90 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19157513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).