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

C24H20Br2FNO5 — CID 126129785

IUPACmethyl (4R)-2-amino-4-[3,5-dibromo-4-[(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]1c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C24H20Br2FNO5/c1-31-24(30)21-19(20-17(29)3-2-4-18(20)33-23(21)28)13-9-15(25)22(16(26)10-13)32-11-12-5-7-14(27)8-6-12/h5-10,19H,2-4,11,28H2,1H3/t19-/m1/s1
InChIKeyHHDKTYFQSQMSAO-LJQANCHMSA-N
MW581.23 g/mol
LogP5.39
Rot. Bonds5

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

methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126129785) has the molecular formula C24H20Br2FNO5 and a molecular weight of 581.23 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID126129785
Molecular FormulaC24H20Br2FNO5
Molecular Weight581.23 g/mol
Exact Mass578.97
IUPAC Namemethyl (4R)-2-amino-4-[3,5-dibromo-4-[(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]1c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C24H20Br2FNO5/c1-31-24(30)21-19(20-17(29)3-2-4-18(20)33-23(21)28)13-9-15(25)22(16(26)10-13)32-11-12-5-7-14(27)8-6-12/h5-10,19H,2-4,11,28H2,1H3/t19-/m1/s1
InChIKeyHHDKTYFQSQMSAO-LJQANCHMSA-N
XLogP5.39
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.23
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4S)-2-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126139129
methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126146674
methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126132651
methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126135140
methyl (4R)-2-amino-4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147377
ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6547238
methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129057
methyl (4S)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126134789
(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151719
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151717
4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 126077593
methyl (4S)-2-amino-4-[4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126130755

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126129785) is methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-[3,5-dibromo-4-[(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]1c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is HHDKTYFQSQMSAO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20Br2FNO5/c1-31-24(30)21-19(20-17(29)3-2-4-18(20)33-23(21)28)13-9-15(25)22(16(26)10-13)32-11-12-5-7-14(27)8-6-12/h5-10,19H,2-4,11,28H2,1H3/t19-/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 581.23 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126129785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).