methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C24H22FNO5 — CID 126135140

IUPACmethyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H22FNO5/c1-29-24(28)22-20(21-17(27)6-4-8-19(21)31-23(22)26)16-5-2-3-7-18(16)30-13-14-9-11-15(25)12-10-14/h2-3,5,7,9-12,20H,4,6,8,13,26H2,1H3/t20-/m0/s1
InChIKeySOEJIZKTFHSISW-FQEVSTJZSA-N
MW423.44 g/mol
LogP3.87
Rot. Bonds5

About methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126135140) has the molecular formula C24H22FNO5 and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID126135140
Molecular FormulaC24H22FNO5
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Namemethyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H22FNO5/c1-29-24(28)22-20(21-17(27)6-4-8-19(21)31-23(22)26)16-5-2-3-7-18(16)30-13-14-9-11-15(25)12-10-14/h2-3,5,7,9-12,20H,4,6,8,13,26H2,1H3/t20-/m0/s1
InChIKeySOEJIZKTFHSISW-FQEVSTJZSA-N
XLogP3.87
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate with MolForge

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Related Compounds

methyl (4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 947403
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-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129785
methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133854
methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 40803460
methyl (4R)-2-amino-4-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131949
4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 1293332
methyl (4S)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 98098826
methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 98098827
methyl (4R)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147518
methyl (4S)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126134789
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126135140) is methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccc(F)cc1.
What is the InChIKey of methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is SOEJIZKTFHSISW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22FNO5/c1-29-24(28)22-20(21-17(27)6-4-8-19(21)31-23(22)26)16-5-2-3-7-18(16)30-13-14-9-11-15(25)12-10-14/h2-3,5,7,9-12,20H,4,6,8,13,26H2,1H3/t20-/m0/s1.
What are the key properties of methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126135140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).