methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C29H32N2O6 — CID 3578336

IUPACmethyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C29H32N2O6/c1-16-10-11-18(12-17(16)2)31-23(33)15-36-21-9-7-6-8-19(21)24-25-20(32)13-29(3,4)14-22(25)37-27(30)26(24)28(34)35-5/h6-12,24H,13-15,30H2,1-5H3,(H,31,33)
InChIKeyYHCHEDHNLWXCOD-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.42
Rot. Bonds6

About methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 3578336) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID3578336
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Namemethyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C29H32N2O6/c1-16-10-11-18(12-17(16)2)31-23(33)15-36-21-9-7-6-8-19(21)24-25-20(32)13-29(3,4)14-22(25)37-27(30)26(24)28(34)35-5/h6-12,24H,13-15,30H2,1-5H3,(H,31,33)
InChIKeyYHCHEDHNLWXCOD-UHFFFAOYSA-N
XLogP4.42
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3458479
ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate
CID 4612146
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
N-(3,4-dimethylphenyl)-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126254102
N-(2-methylphenyl)-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126270396
methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 40803460
ethyl 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3999846
methyl 2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3723457
methyl (4R)-2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1421453
methyl 2-amino-4-(5-bromo-2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3909542
ethyl 2-amino-4-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 5226284
N-(4-methylphenyl)-2-[2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126228979

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 3578336) is methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is YHCHEDHNLWXCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-16-10-11-18(12-17(16)2)31-23(33)15-36-21-9-7-6-8-19(21)24-25-20(32)13-29(3,4)14-22(25)37-27(30)26(24)28(34)35-5/h6-12,24H,13-15,30H2,1-5H3,(H,31,33).
What are the key properties of methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 3578336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).