(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C23H22ClN3O4 — CID 19161105

IUPAC(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)NCc3ccccc3Cl)c(C)c21
InChIInChI=1S/C23H22ClN3O4/c1-13-20-18(26-27-22(28)16-10-11-30-14(16)2)8-5-9-19(20)31-21(13)23(29)25-12-15-6-3-4-7-17(15)24/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,25,29)(H,27,28)/b26-18+
InChIKeyGRLKAOCEDHYNDR-NLRVBDNBSA-N
MW439.90 g/mol
LogP4.54
Rot. Bonds5

About (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161105) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161105
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)NCc3ccccc3Cl)c(C)c21
InChIInChI=1S/C23H22ClN3O4/c1-13-20-18(26-27-22(28)16-10-11-30-14(16)2)8-5-9-19(20)31-21(13)23(29)25-12-15-6-3-4-7-17(15)24/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,25,29)(H,27,28)/b26-18+
InChIKeyGRLKAOCEDHYNDR-NLRVBDNBSA-N
XLogP4.54
TPSA96.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.54
H-Bond Donors ≤ 52
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

(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155227
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155899
(4E)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161157
N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161212
N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161205
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)-N-(2,4-dichlorophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161110
N-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163224
N-[(E)-[2-[(tert-butylamino)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-chlorobenzamide
CID 19156891
(4E)-N-(furan-2-ylmethyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163186
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161094
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161206

Frequently Asked Questions

What is the IUPAC name of (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161105) is (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)NCc3ccccc3Cl)c(C)c21.
What is the InChIKey of (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is GRLKAOCEDHYNDR-NLRVBDNBSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-13-20-18(26-27-22(28)16-10-11-30-14(16)2)8-5-9-19(20)31-21(13)23(29)25-12-15-6-3-4-7-17(15)24/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,25,29)(H,27,28)/b26-18+.
What are the key properties of (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).