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

C23H17BrCl2N2O3 — CID 4217880

IUPAC2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17BrCl2N2O3/c24-13-5-7-19(30-11-12-4-6-14(25)9-17(12)26)15(8-13)21-16(10-27)23(28)31-20-3-1-2-18(29)22(20)21/h4-9,21H,1-3,11,28H2
InChIKeyUHFBLNOUTUKPSR-UHFFFAOYSA-N
MW520.21 g/mol
LogP6.15
Rot. Bonds4

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

2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 4217880) has the molecular formula C23H17BrCl2N2O3 and a molecular weight of 520.21 g/mol. Its IUPAC name is 2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID4217880
Molecular FormulaC23H17BrCl2N2O3
Molecular Weight520.21 g/mol
Exact Mass517.98
IUPAC Name2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17BrCl2N2O3/c24-13-5-7-19(30-11-12-4-6-14(25)9-17(12)26)15(8-13)21-16(10-27)23(28)31-20-3-1-2-18(29)22(20)21/h4-9,21H,1-3,11,28H2
InChIKeyUHFBLNOUTUKPSR-UHFFFAOYSA-N
XLogP6.15
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.21
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-4-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312592
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132506
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
9-[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126055618
methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133854
(4R)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126142305
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1414733
2-amino-4-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3928716
(4R)-2-amino-4-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1162673
(4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133452
(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1119266

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 4217880) is 2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is UHFBLNOUTUKPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2N2O3/c24-13-5-7-19(30-11-12-4-6-14(25)9-17(12)26)15(8-13)21-16(10-27)23(28)31-20-3-1-2-18(29)22(20)21/h4-9,21H,1-3,11,28H2.
What are the key properties of 2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 520.21 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 4217880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).