methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate

C23H19Cl2NO4 — CID 1230470

IUPACmethyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2NO4/c1-29-23(28)21-19(15-8-7-14(24)11-16(15)25)20-17(27)9-13(10-18(20)30-22(21)26)12-5-3-2-4-6-12/h2-8,11,13,19H,9-10,26H2,1H3/t13-,19-/m1/s1
InChIKeyGWAINBVGBLZXSE-BFUOFWGJSA-N
MW444.31 g/mol
LogP4.85
Rot. Bonds3

About methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 1230470) has the molecular formula C23H19Cl2NO4 and a molecular weight of 444.31 g/mol. Its IUPAC name is methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID1230470
Molecular FormulaC23H19Cl2NO4
Molecular Weight444.31 g/mol
Exact Mass443.07
IUPAC Namemethyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2NO4/c1-29-23(28)21-19(15-8-7-14(24)11-16(15)25)20-17(27)9-13(10-18(20)30-22(21)26)12-5-3-2-4-6-12/h2-8,11,13,19H,9-10,26H2,1H3/t13-,19-/m1/s1
InChIKeyGWAINBVGBLZXSE-BFUOFWGJSA-N
XLogP4.85
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 44576540
methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 92848482
methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 92698902
methyl 7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3131391
methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate
CID 3725314
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
2-amino-7-(3-chlorophenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3402425
benzyl (4R,7S)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989695
(4R,7S)-2-amino-4-(2,3-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068012
(4R,7R)-2-amino-4-(2,3-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068013
2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3744828
methyl (4R)-2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 1286820

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 1230470) is methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is GWAINBVGBLZXSE-BFUOFWGJSA-N. The full InChI is InChI=1S/C23H19Cl2NO4/c1-29-23(28)21-19(15-8-7-14(24)11-16(15)25)20-17(27)9-13(10-18(20)30-22(21)26)12-5-3-2-4-6-12/h2-8,11,13,19H,9-10,26H2,1H3/t13-,19-/m1/s1.
What are the key properties of methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 444.31 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 1230470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).