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

C25H20Cl2N2O5 — CID 126138090

IUPACmethyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1
InChIInChI=1S/C25H20Cl2N2O5/c1-32-25(31)22-20(21-18(30)7-4-8-19(21)34-24(22)29)15-9-16(26)23(17(27)10-15)33-12-14-6-3-2-5-13(14)11-28/h2-3,5-6,9-10,20H,4,7-8,12,29H2,1H3/t20-/m1/s1
InChIKeyYWUGSWBUYLWCAB-HXUWFJFHSA-N
MW499.35 g/mol
LogP4.91
Rot. Bonds5

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

methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126138090) has the molecular formula C25H20Cl2N2O5 and a molecular weight of 499.35 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID126138090
Molecular FormulaC25H20Cl2N2O5
Molecular Weight499.35 g/mol
Exact Mass498.07
IUPAC Namemethyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1
InChIInChI=1S/C25H20Cl2N2O5/c1-32-25(31)22-20(21-18(30)7-4-8-19(21)34-24(22)29)15-9-16(26)23(17(27)10-15)33-12-14-6-3-2-5-13(14)11-28/h2-3,5-6,9-10,20H,4,7-8,12,29H2,1H3/t20-/m1/s1
InChIKeyYWUGSWBUYLWCAB-HXUWFJFHSA-N
XLogP4.91
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 (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-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126146674
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133622
methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126138424
(4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126136086
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 (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
(4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133452
methyl (4R)-2-amino-4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147377
methyl (4R)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147518

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126138090) is methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)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(Cl)c(OCc2ccccc2C#N)c(Cl)c1.
What is the InChIKey of methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is YWUGSWBUYLWCAB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H20Cl2N2O5/c1-32-25(31)22-20(21-18(30)7-4-8-19(21)34-24(22)29)15-9-16(26)23(17(27)10-15)33-12-14-6-3-2-5-13(14)11-28/h2-3,5-6,9-10,20H,4,7-8,12,29H2,1H3/t20-/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 499.35 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126138090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).