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

C28H27BrCl2N2O6 — CID 5226284

IUPACethyl 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
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)ccc1OCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C28H27BrCl2N2O6/c1-4-37-27(36)24-22(23-18(34)11-28(2,3)12-20(23)39-26(24)32)15-10-14(29)8-9-19(15)38-13-21(35)33-17-7-5-6-16(30)25(17)31/h5-10,22H,4,11-13,32H2,1-3H3,(H,33,35)
InChIKeyVNNPVQXJRZZMFY-UHFFFAOYSA-N
MW638.34 g/mol
LogP6.26
Rot. Bonds7

About 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

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 (PubChem CID 5226284) has the molecular formula C28H27BrCl2N2O6 and a molecular weight of 638.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID5226284
Molecular FormulaC28H27BrCl2N2O6
Molecular Weight638.34 g/mol
Exact Mass636.04
IUPAC Nameethyl 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
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)ccc1OCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C28H27BrCl2N2O6/c1-4-37-27(36)24-22(23-18(34)11-28(2,3)12-20(23)39-26(24)32)15-10-14(29)8-9-19(15)38-13-21(35)33-17-7-5-6-16(30)25(17)31/h5-10,22H,4,11-13,32H2,1-3H3,(H,33,35)
InChIKeyVNNPVQXJRZZMFY-UHFFFAOYSA-N
XLogP6.26
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.34
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3903223
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
2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 3960649
2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126270636
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
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
2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126273488
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
ethyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 980948
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
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
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-(4-bromo-2-methylphenyl)acetamide
CID 3991777

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)ccc1OCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 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?
The InChIKey is VNNPVQXJRZZMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrCl2N2O6/c1-4-37-27(36)24-22(23-18(34)11-28(2,3)12-20(23)39-26(24)32)15-10-14(29)8-9-19(15)38-13-21(35)33-17-7-5-6-16(30)25(17)31/h5-10,22H,4,11-13,32H2,1-3H3,(H,33,35).
What are the key properties of 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?
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 has a molecular weight of 638.34 g/mol, XLogP of 6.26, 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-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 5226284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).