(4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C22H15ClN2O4 — CID 1377514

IUPAC(4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@H](c1cccc(Oc3ccc(Cl)cc3)c1)C(C#N)=C(N)O2
InChIInChI=1S/C22H15ClN2O4/c1-12-9-18-20(22(26)27-12)19(17(11-24)21(25)29-18)13-3-2-4-16(10-13)28-15-7-5-14(23)6-8-15/h2-10,19H,25H2,1H3/t19-/m1/s1
InChIKeyWRDQMJSELDWSJT-LJQANCHMSA-N
MW406.83 g/mol
LogP4.61
Rot. Bonds3

About (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

(4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 1377514) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID1377514
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC Name(4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@H](c1cccc(Oc3ccc(Cl)cc3)c1)C(C#N)=C(N)O2
InChIInChI=1S/C22H15ClN2O4/c1-12-9-18-20(22(26)27-12)19(17(11-24)21(25)29-18)13-3-2-4-16(10-13)28-15-7-5-14(23)6-8-15/h2-10,19H,25H2,1H3/t19-/m1/s1
InChIKeyWRDQMJSELDWSJT-LJQANCHMSA-N
XLogP4.61
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1099072
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462
2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 608896
(4S)-2-amino-7-methyl-4-naphthalen-2-yl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 791725
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 906895
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
2-amino-4-[4-(difluoromethoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3805378
(4R)-2-amino-4-(4-chloro-3-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1041814
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 909759
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
(4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 40956917

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 1377514) is (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is Cc1cc2c(c(=O)o1)[C@H](c1cccc(Oc3ccc(Cl)cc3)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is WRDQMJSELDWSJT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c1-12-9-18-20(22(26)27-12)19(17(11-24)21(25)29-18)13-3-2-4-16(10-13)28-15-7-5-14(23)6-8-15/h2-10,19H,25H2,1H3/t19-/m1/s1.
What are the key properties of (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 406.83 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 1377514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).