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

C25H25NO5 — CID 92698902

IUPACmethyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
InChIInChI=1S/C25H25NO5/c1-3-30-18-11-9-16(10-12-18)21-22-19(27)13-17(15-7-5-4-6-8-15)14-20(22)31-24(26)23(21)25(28)29-2/h4-12,17,21H,3,13-14,26H2,1-2H3/t17-,21-/m1/s1
InChIKeyWULQAXHSNKFAJB-DYESRHJHSA-N
MW419.48 g/mol
LogP3.94
Rot. Bonds5

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

methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 92698902) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID92698902
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Namemethyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
InChIInChI=1S/C25H25NO5/c1-3-30-18-11-9-16(10-12-18)21-22-19(27)13-17(15-7-5-4-6-8-15)14-20(22)31-24(26)23(21)25(28)29-2/h4-12,17,21H,3,13-14,26H2,1-2H3/t17-,21-/m1/s1
InChIKeyWULQAXHSNKFAJB-DYESRHJHSA-N
XLogP3.94
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1230470
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2737891
methyl (4S)-2-amino-5-oxo-4-(4-prop-2-ynoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 41005896
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293
methyl (4S)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126134789
N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
CID 1068125
methyl (4S)-2-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126139129
methyl (4R)-2-amino-4-[4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126130758
methyl (4S)-2-amino-4-[4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126130755
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 92698902) is methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1.
What is the InChIKey of methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is WULQAXHSNKFAJB-DYESRHJHSA-N. The full InChI is InChI=1S/C25H25NO5/c1-3-30-18-11-9-16(10-12-18)21-22-19(27)13-17(15-7-5-4-6-8-15)14-20(22)31-24(26)23(21)25(28)29-2/h4-12,17,21H,3,13-14,26H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 92698902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).