(4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone

C25H19BrN2O3 — CID 151446350

IUPAC(4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone
SMILESCC1=C(C(=O)c2ccc(Br)cc2)C(c2ccccc2)C([N+](=O)[O-])=C(c2ccccc2)N1
InChIInChI=1S/C25H19BrN2O3/c1-16-21(25(29)19-12-14-20(26)15-13-19)22(17-8-4-2-5-9-17)24(28(30)31)23(27-16)18-10-6-3-7-11-18/h2-15,22,27H,1H3
InChIKeyPFOQWJWQDNUXIB-UHFFFAOYSA-N
MW475.34 g/mol
LogP5.94
Rot. Bonds5

About (4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone

(4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone (PubChem CID 151446350) has the molecular formula C25H19BrN2O3 and a molecular weight of 475.34 g/mol. Its IUPAC name is (4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone
PubChem CID151446350
Molecular FormulaC25H19BrN2O3
Molecular Weight475.34 g/mol
Exact Mass474.06
IUPAC Name(4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone
SMILESCC1=C(C(=O)c2ccc(Br)cc2)C(c2ccccc2)C([N+](=O)[O-])=C(c2ccccc2)N1
InChIInChI=1S/C25H19BrN2O3/c1-16-21(25(29)19-12-14-20(26)15-13-19)22(17-8-4-2-5-9-17)24(28(30)31)23(27-16)18-10-6-3-7-11-18/h2-15,22,27H,1H3
InChIKeyPFOQWJWQDNUXIB-UHFFFAOYSA-N
XLogP5.94
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.94
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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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone?
The IUPAC name of (4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone (CID 151446350) is (4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone is CC1=C(C(=O)c2ccc(Br)cc2)C(c2ccccc2)C([N+](=O)[O-])=C(c2ccccc2)N1.
What is the InChIKey of (4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone?
The InChIKey is PFOQWJWQDNUXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O3/c1-16-21(25(29)19-12-14-20(26)15-13-19)22(17-8-4-2-5-9-17)24(28(30)31)23(27-16)18-10-6-3-7-11-18/h2-15,22,27H,1H3.
What are the key properties of (4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone?
(4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone has a molecular weight of 475.34 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(2-methyl-5-nitro-4,6-diphenyl-1,4-dihydropyridin-3-yl)methanone is sourced from PubChem (CID 151446350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).