(2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol

C22H19NO4 — CID 15427639

IUPAC(2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
SMILESO=[N+]([O-])c1ccc(C[C@H]2[C@H](O)c3ccccc3O[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H19NO4/c24-21-18-8-4-5-9-20(18)27-22(16-6-2-1-3-7-16)19(21)14-15-10-12-17(13-11-15)23(25)26/h1-13,19,21-22,24H,14H2/t19-,21+,22+/m0/s1
InChIKeyCXXWUHXHZDIBKE-KSEOMHKRSA-N
MW361.40 g/mol
LogP4.62
Rot. Bonds4

About (2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol

(2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol (PubChem CID 15427639) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
PubChem CID15427639
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
SMILESO=[N+]([O-])c1ccc(C[C@H]2[C@H](O)c3ccccc3O[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H19NO4/c24-21-18-8-4-5-9-20(18)27-22(16-6-2-1-3-7-16)19(21)14-15-10-12-17(13-11-15)23(25)26/h1-13,19,21-22,24H,14H2/t19-,21+,22+/m0/s1
InChIKeyCXXWUHXHZDIBKE-KSEOMHKRSA-N
XLogP4.62
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S)-3-[(4-chlorophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 15427638
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
(2R,3S,4R)-3-amino-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 11042883
(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 155544931
(2R,4R)-4-(4-nitrophenoxy)-2-phenyl-3,4-dihydro-2H-chromene
CID 71407648
(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol
CID 46946643
N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378673
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99864902
(2R,3S,4S)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99942157
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
2-[(2R,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 14250425

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol (CID 15427639) is (2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol is O=[N+]([O-])c1ccc(C[C@H]2[C@H](O)c3ccccc3O[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is CXXWUHXHZDIBKE-KSEOMHKRSA-N. The full InChI is InChI=1S/C22H19NO4/c24-21-18-8-4-5-9-20(18)27-22(16-6-2-1-3-7-16)19(21)14-15-10-12-17(13-11-15)23(25)26/h1-13,19,21-22,24H,14H2/t19-,21+,22+/m0/s1.
What are the key properties of (2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
(2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 361.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 15427639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).