2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile

C25H20Cl2FN3O2 — CID 3494014

IUPAC2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
SMILESCN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C25H20Cl2FN3O2/c1-31(2)16-7-8-17-22(11-16)33-25(30)18(12-29)23(17)15-9-19(26)24(20(27)10-15)32-13-14-5-3-4-6-21(14)28/h3-11,23H,13,30H2,1-2H3
InChIKeyLBRVFXLBIKIJGH-UHFFFAOYSA-N
MW484.36 g/mol
LogP6.00
Rot. Bonds5

About 2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile

2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile (PubChem CID 3494014) has the molecular formula C25H20Cl2FN3O2 and a molecular weight of 484.36 g/mol. Its IUPAC name is 2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
PubChem CID3494014
Molecular FormulaC25H20Cl2FN3O2
Molecular Weight484.36 g/mol
Exact Mass483.09
IUPAC Name2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
SMILESCN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C25H20Cl2FN3O2/c1-31(2)16-7-8-17-22(11-16)33-25(30)18(12-29)23(17)15-9-19(26)24(20(27)10-15)32-13-14-5-3-4-6-21(14)28/h3-11,23H,13,30H2,1-2H3
InChIKeyLBRVFXLBIKIJGH-UHFFFAOYSA-N
XLogP6.00
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126144315
2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 22395334
2-amino-4-(2,6-difluorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 16762776
(4R)-2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 51524563
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936
(4R)-2-amino-4-(2,4-dichlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 7304497
2-amino-7-(dimethylamino)-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10156667
(8R)-6-amino-8-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126114086
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19126165
(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126144481
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19129888
(8R)-6-amino-8-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126106232

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile (CID 3494014) is 2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile is CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1.
What is the InChIKey of 2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The InChIKey is LBRVFXLBIKIJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN3O2/c1-31(2)16-7-8-17-22(11-16)33-25(30)18(12-29)23(17)15-9-19(26)24(20(27)10-15)32-13-14-5-3-4-6-21(14)28/h3-11,23H,13,30H2,1-2H3.
What are the key properties of 2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile?
2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile has a molecular weight of 484.36 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3494014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).