2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C24H21N3O6 — CID 3141290

IUPAC2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N3O6/c1-31-21-11-15(7-10-19(21)32-13-14-5-8-16(9-6-14)27(29)30)22-17(12-25)24(26)33-20-4-2-3-18(28)23(20)22/h5-11,22H,2-4,13,26H2,1H3
InChIKeyYLEMRCJEBOZSRP-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.00
Rot. Bonds6

About 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 3141290) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID3141290
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N3O6/c1-31-21-11-15(7-10-19(21)32-13-14-5-8-16(9-6-14)27(29)30)22-17(12-25)24(26)33-20-4-2-3-18(28)23(20)22/h5-11,22H,2-4,13,26H2,1H3
InChIKeyYLEMRCJEBOZSRP-UHFFFAOYSA-N
XLogP4.00
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile 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

(4R)-2-amino-4-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1162673
2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2892150
(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132506
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1042960
2-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2946085
2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 71681464
(4S)-2-amino-4-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126136143
9-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 2295319
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
(4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139352
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 3116790

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 3141290) is 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is YLEMRCJEBOZSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-31-21-11-15(7-10-19(21)32-13-14-5-8-16(9-6-14)27(29)30)22-17(12-25)24(26)33-20-4-2-3-18(28)23(20)22/h5-11,22H,2-4,13,26H2,1H3.
What are the key properties of 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 447.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 3141290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).