N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline

C22H23N3O3 — CID 98152726

IUPACN-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline
SMILESCC1(C)CC2=C(/C(=N\Nc3ccccc3)C1)[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])O2
InChIInChI=1S/C22H23N3O3/c1-22(2)13-17(24-23-16-11-7-4-8-12-16)20-18(14-22)28-21(25(26)27)19(20)15-9-5-3-6-10-15/h3-12,19,21,23H,13-14H2,1-2H3/b24-17-/t19-,21+/m1/s1
InChIKeyYCTTYYZDQYBKMX-YYOZNPJUSA-N
MW377.44 g/mol
LogP4.95
Rot. Bonds4

About N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline

N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline (PubChem CID 98152726) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline.

Molecular Properties

Compound NameN-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline
PubChem CID98152726
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline
SMILESCC1(C)CC2=C(/C(=N\Nc3ccccc3)C1)[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])O2
InChIInChI=1S/C22H23N3O3/c1-22(2)13-17(24-23-16-11-7-4-8-12-16)20-18(14-22)28-21(25(26)27)19(20)15-9-5-3-6-10-15/h3-12,19,21,23H,13-14H2,1-2H3/b24-17-/t19-,21+/m1/s1
InChIKeyYCTTYYZDQYBKMX-YYOZNPJUSA-N
XLogP4.95
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
N-[(Z)-[(2R,3R)-2-nitro-3-(4-nitrophenyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-ylidene]amino]aniline
CID 98152730
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 15054473
(4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835300
6,6-dimethyl-N,2-diphenyl-4-(phenylhydrazinylidene)-5,7-dihydroindazol-3-amine
CID 146170717
3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 102136475
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396317
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267
N-[(E)-(2,2,5,5-tetramethyloxolan-3-ylidene)amino]aniline
CID 12720280

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline?
The IUPAC name of N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline (CID 98152726) is N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline.
What is the SMILES notation for N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline?
The canonical SMILES for N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline is CC1(C)CC2=C(/C(=N\Nc3ccccc3)C1)[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])O2.
What is the InChIKey of N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline?
The InChIKey is YCTTYYZDQYBKMX-YYOZNPJUSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-22(2)13-17(24-23-16-11-7-4-8-12-16)20-18(14-22)28-21(25(26)27)19(20)15-9-5-3-6-10-15/h3-12,19,21,23H,13-14H2,1-2H3/b24-17-/t19-,21+/m1/s1.
What are the key properties of N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline?
N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline has a molecular weight of 377.44 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline is sourced from PubChem (CID 98152726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).