N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide

C23H20N2O4 — CID 102556629

IUPACN-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide
SMILESO=C(NC(c1ccccc1)c1ccc2c(c1)CCCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O4/c26-23(19-8-4-10-20(15-19)25(27)28)24-22(16-6-2-1-3-7-16)18-11-12-21-17(14-18)9-5-13-29-21/h1-4,6-8,10-12,14-15,22H,5,9,13H2,(H,24,26)
InChIKeyWZPMKMHIAAKUAW-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.44
Rot. Bonds5

About N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide

N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide (PubChem CID 102556629) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide
PubChem CID102556629
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC NameN-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide
SMILESO=C(NC(c1ccccc1)c1ccc2c(c1)CCCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O4/c26-23(19-8-4-10-20(15-19)25(27)28)24-22(16-6-2-1-3-7-16)18-11-12-21-17(14-18)9-5-13-29-21/h1-4,6-8,10-12,14-15,22H,5,9,13H2,(H,24,26)
InChIKeyWZPMKMHIAAKUAW-UHFFFAOYSA-N
XLogP4.44
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.44
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'}

Analyze N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
2-cyano-N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]acetamide
CID 91648959
(2R)-2-amino-N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]propanamide
CID 119320933
N-[(R)-furan-2-yl(phenyl)methyl]-3-nitrobenzamide
CID 8928120
N-[(S)-furan-2-yl(phenyl)methyl]-3-nitrobenzamide
CID 8928119
N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119320930
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
5-(cyclopropanecarbonylamino)-N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]thiophene-2-carboxamide
CID 86897846
4-amino-N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]pentanamide
CID 120562483
(3S)-N-[(R)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]oxolane-3-carboxamide
CID 95319395
N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55360649
N-[(1R)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148292

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide (CID 102556629) is N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide is O=C(NC(c1ccccc1)c1ccc2c(c1)CCCO2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide?
The InChIKey is WZPMKMHIAAKUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c26-23(19-8-4-10-20(15-19)25(27)28)24-22(16-6-2-1-3-7-16)18-11-12-21-17(14-18)9-5-13-29-21/h1-4,6-8,10-12,14-15,22H,5,9,13H2,(H,24,26).
What are the key properties of N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide?
N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide has a molecular weight of 388.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 102556629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).