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

C30H34N2O6 — CID 3458479

IUPACethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C30H34N2O6/c1-6-36-29(35)26-24(25-20(33)14-30(4,5)15-22(25)38-28(26)31)19-12-7-8-13-21(19)37-16-23(34)32-27-17(2)10-9-11-18(27)3/h7-13,24H,6,14-16,31H2,1-5H3,(H,32,34)
InChIKeyTXLVKFLXKSQSOT-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.81
Rot. Bonds7

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

ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 3458479) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID3458479
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Nameethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C30H34N2O6/c1-6-36-29(35)26-24(25-20(33)14-30(4,5)15-22(25)38-28(26)31)19-12-7-8-13-21(19)37-16-23(34)32-27-17(2)10-9-11-18(27)3/h7-13,24H,6,14-16,31H2,1-5H3,(H,32,34)
InChIKeyTXLVKFLXKSQSOT-UHFFFAOYSA-N
XLogP4.81
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
ethyl 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3999846
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
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
ethyl 2-amino-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3587440
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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3521167
ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3903223
ethyl (4S)-2-amino-4-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 51688513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is TXLVKFLXKSQSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-6-36-29(35)26-24(25-20(33)14-30(4,5)15-22(25)38-28(26)31)19-12-7-8-13-21(19)37-16-23(34)32-27-17(2)10-9-11-18(27)3/h7-13,24H,6,14-16,31H2,1-5H3,(H,32,34).
What are the key properties of ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 3458479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).