ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C28H30ClNO6 — CID 3521167

IUPACethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-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)C1c1cccc(OC)c1OCc1ccccc1Cl
InChIInChI=1S/C28H30ClNO6/c1-5-34-27(32)24-22(23-19(31)13-28(2,3)14-21(23)36-26(24)30)17-10-8-12-20(33-4)25(17)35-15-16-9-6-7-11-18(16)29/h6-12,22H,5,13-15,30H2,1-4H3
InChIKeyCNXWFNPBZBFHLR-UHFFFAOYSA-N
MW512.00 g/mol
LogP5.42
Rot. Bonds7

About ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 3521167) has the molecular formula C28H30ClNO6 and a molecular weight of 512.00 g/mol. Its IUPAC name is ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID3521167
Molecular FormulaC28H30ClNO6
Molecular Weight512.00 g/mol
Exact Mass511.18
IUPAC Nameethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-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)C1c1cccc(OC)c1OCc1ccccc1Cl
InChIInChI=1S/C28H30ClNO6/c1-5-34-27(32)24-22(23-19(31)13-28(2,3)14-21(23)36-26(24)30)17-10-8-12-20(33-4)25(17)35-15-16-9-6-7-11-18(16)29/h6-12,22H,5,13-15,30H2,1-4H3
InChIKeyCNXWFNPBZBFHLR-UHFFFAOYSA-N
XLogP5.42
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3999846
ethyl 2-amino-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3587440
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
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-[2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3458479
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 (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 8613994
ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590
9-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 5133893
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
ethyl 2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3118120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 3521167) is ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-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)C1c1cccc(OC)c1OCc1ccccc1Cl.
What is the InChIKey of ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is CNXWFNPBZBFHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO6/c1-5-34-27(32)24-22(23-19(31)13-28(2,3)14-21(23)36-26(24)30)17-10-8-12-20(33-4)25(17)35-15-16-9-6-7-11-18(16)29/h6-12,22H,5,13-15,30H2,1-4H3.
What are the key properties of ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 512.00 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 3521167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).