2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C23H28N2O3 — CID 4160660

IUPAC2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOCc1c(C)cc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1C
InChIInChI=1S/C23H28N2O3/c1-12-7-13(2)19(14(3)16(12)11-27-6)20-15(10-24)22(25)28-18-9-23(4,5)8-17(26)21(18)20/h7,20H,8-9,11,25H2,1-6H3
InChIKeyDTNJVPJTIJGVOT-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.21
Rot. Bonds3

About 2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 4160660) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID4160660
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOCc1c(C)cc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1C
InChIInChI=1S/C23H28N2O3/c1-12-7-13(2)19(14(3)16(12)11-27-6)20-15(10-24)22(25)28-18-9-23(4,5)8-17(26)21(18)20/h7,20H,8-9,11,25H2,1-6H3
InChIKeyDTNJVPJTIJGVOT-UHFFFAOYSA-N
XLogP4.21
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
(4R)-2-amino-4-[4-[(4-fluorophenoxy)methyl]-2,3,5,6-tetramethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 994439
[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate
CID 3110186
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 4584013
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3379028
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1017102
(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
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
2-amino-4-(2,4-dimethoxy-3-methylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839310

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 4160660) is 2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COCc1c(C)cc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1C.
What is the InChIKey of 2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is DTNJVPJTIJGVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-12-7-13(2)19(14(3)16(12)11-27-6)20-15(10-24)22(25)28-18-9-23(4,5)8-17(26)21(18)20/h7,20H,8-9,11,25H2,1-6H3.
What are the key properties of 2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 380.49 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 4160660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).