2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide

C27H26BrN3O4 — CID 3889762

IUPAC2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)COc2ccc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2)ccc1Br
InChIInChI=1S/C27H26BrN3O4/c1-15-10-17(6-9-20(15)28)31-23(33)14-34-18-7-4-16(5-8-18)24-19(13-29)26(30)35-22-12-27(2,3)11-21(32)25(22)24/h4-10,24H,11-12,14,30H2,1-3H3,(H,31,33)
InChIKeySCPOPMCVNKKOEG-UHFFFAOYSA-N
MW536.43 g/mol
LogP5.23
Rot. Bonds5

About 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide (PubChem CID 3889762) has the molecular formula C27H26BrN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
PubChem CID3889762
Molecular FormulaC27H26BrN3O4
Molecular Weight536.43 g/mol
Exact Mass535.11
IUPAC Name2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)COc2ccc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2)ccc1Br
InChIInChI=1S/C27H26BrN3O4/c1-15-10-17(6-9-20(15)28)31-23(33)14-34-18-7-4-16(5-8-18)24-19(13-29)26(30)35-22-12-27(2,3)11-21(32)25(22)24/h4-10,24H,11-12,14,30H2,1-3H3,(H,31,33)
InChIKeySCPOPMCVNKKOEG-UHFFFAOYSA-N
XLogP5.23
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
CID 5022888
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 3675236
methyl 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenoxy]acetate
CID 1096106
2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 1112664
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 4287199
2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chlorophenyl)acetamide
CID 4602055
2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide
CID 4274738
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 4987585
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 1113522
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 4007959
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
CID 3972545
2-amino-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3154983

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide?
The IUPAC name of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide (CID 3889762) is 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide is Cc1cc(NC(=O)COc2ccc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2)ccc1Br.
What is the InChIKey of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide?
The InChIKey is SCPOPMCVNKKOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O4/c1-15-10-17(6-9-20(15)28)31-23(33)14-34-18-7-4-16(5-8-18)24-19(13-29)26(30)35-22-12-27(2,3)11-21(32)25(22)24/h4-10,24H,11-12,14,30H2,1-3H3,(H,31,33).
What are the key properties of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide?
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide has a molecular weight of 536.43 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide is sourced from PubChem (CID 3889762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).