N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide

C23H18BrClN2O4 — CID 139038244

IUPACN-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESO=C(C[C@H]1c2ccccc2O[C@@H](c2ccc(Cl)cc2)[C@@H]1[N+](=O)[O-])Nc1ccc(Br)cc1
InChIInChI=1S/C23H18BrClN2O4/c24-15-7-11-17(12-8-15)26-21(28)13-19-18-3-1-2-4-20(18)31-23(22(19)27(29)30)14-5-9-16(25)10-6-14/h1-12,19,22-23H,13H2,(H,26,28)/t19-,22+,23-/m0/s1
InChIKeyUMYSYVPEAKYJQY-PMOQBDJRSA-N
MW501.76 g/mol
LogP5.99
Rot. Bonds5

About N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide

N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide (PubChem CID 139038244) has the molecular formula C23H18BrClN2O4 and a molecular weight of 501.76 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide
PubChem CID139038244
Molecular FormulaC23H18BrClN2O4
Molecular Weight501.76 g/mol
Exact Mass500.01
IUPAC NameN-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESO=C(C[C@H]1c2ccccc2O[C@@H](c2ccc(Cl)cc2)[C@@H]1[N+](=O)[O-])Nc1ccc(Br)cc1
InChIInChI=1S/C23H18BrClN2O4/c24-15-7-11-17(12-8-15)26-21(28)13-19-18-3-1-2-4-20(18)31-23(22(19)27(29)30)14-5-9-16(25)10-6-14/h1-12,19,22-23H,13H2,(H,26,28)/t19-,22+,23-/m0/s1
InChIKeyUMYSYVPEAKYJQY-PMOQBDJRSA-N
XLogP5.99
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 55.99
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

2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
CID 42604323
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
N-(4-bromophenyl)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetamide
CID 845205
N-(4-bromophenyl)-3-(4-chloroanilino)propanamide
CID 109038187
N-[3-(4-bromoanilino)-3-oxopropyl]-4-chlorobenzamide
CID 7946251
N-(4-bromophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 55951705
2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-(4-chlorophenyl)acetamide
CID 126204931
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
N-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]acetamide
CID 127031219
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 2224277
N-[4-(4-bromophenoxy)phenyl]-2-(4-chlorophenyl)acetamide
CID 4575386
2-(3-bromoanilino)-N-(4-chlorophenyl)acetamide
CID 9080372

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide (CID 139038244) is N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide is O=C(C[C@H]1c2ccccc2O[C@@H](c2ccc(Cl)cc2)[C@@H]1[N+](=O)[O-])Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide?
The InChIKey is UMYSYVPEAKYJQY-PMOQBDJRSA-N. The full InChI is InChI=1S/C23H18BrClN2O4/c24-15-7-11-17(12-8-15)26-21(28)13-19-18-3-1-2-4-20(18)31-23(22(19)27(29)30)14-5-9-16(25)10-6-14/h1-12,19,22-23H,13H2,(H,26,28)/t19-,22+,23-/m0/s1.
What are the key properties of N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide?
N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide has a molecular weight of 501.76 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 139038244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).