(2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide

C24H18ClN3O6 — CID 98557388

IUPAC(2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESN/N=C(/C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C24H18ClN3O6/c25-12-4-3-5-13(10-12)27-23(32)20(28-26)19(21(31)17-9-8-14(29)11-18(17)30)22-15-6-1-2-7-16(15)24(33)34-22/h1-11,19,22,29-30H,26H2,(H,27,32)/b28-20+/t19-,22+/m1/s1
InChIKeyKMBSUMWQGOTQHW-XJCBLUKISA-N
MW479.88 g/mol
LogP3.42
Rot. Bonds6

About (2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide

(2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide (PubChem CID 98557388) has the molecular formula C24H18ClN3O6 and a molecular weight of 479.88 g/mol. Its IUPAC name is (2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide.

Molecular Properties

Compound Name(2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
PubChem CID98557388
Molecular FormulaC24H18ClN3O6
Molecular Weight479.88 g/mol
Exact Mass479.09
IUPAC Name(2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
SMILESN/N=C(/C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C24H18ClN3O6/c25-12-4-3-5-13(10-12)27-23(32)20(28-26)19(21(31)17-9-8-14(29)11-18(17)30)22-15-6-1-2-7-16(15)24(33)34-22/h1-11,19,22,29-30H,26H2,(H,27,32)/b28-20+/t19-,22+/m1/s1
InChIKeyKMBSUMWQGOTQHW-XJCBLUKISA-N
XLogP3.42
TPSA151.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.88
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388363
N-(3-chlorophenyl)-N'-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]oxamide
CID 135554206
N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide
CID 135496307
(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98387850
(2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide
CID 92531150
N-(3-chlorophenyl)-2-hydroxy-4-methoxybenzamide
CID 5274047
(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98535451
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
N'-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 44996296
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184
N-(3-chlorophenyl)-1-oxoisochromene-4-carboxamide
CID 23941378

Frequently Asked Questions

What is the IUPAC name of (2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The IUPAC name of (2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide (CID 98557388) is (2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide.
What is the SMILES notation for (2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The canonical SMILES for (2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide is N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of (2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
The InChIKey is KMBSUMWQGOTQHW-XJCBLUKISA-N. The full InChI is InChI=1S/C24H18ClN3O6/c25-12-4-3-5-13(10-12)27-23(32)20(28-26)19(21(31)17-9-8-14(29)11-18(17)30)22-15-6-1-2-7-16(15)24(33)34-22/h1-11,19,22,29-30H,26H2,(H,27,32)/b28-20+/t19-,22+/m1/s1.
What are the key properties of (2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide?
(2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide has a molecular weight of 479.88 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide is sourced from PubChem (CID 98557388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).