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

C23H17ClN2O4 — CID 40956917

IUPAC(4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@H](c1ccccc1OCc1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C23H17ClN2O4/c1-13-10-19-21(23(27)29-13)20(17(11-25)22(26)30-19)16-4-2-3-5-18(16)28-12-14-6-8-15(24)9-7-14/h2-10,20H,12,26H2,1H3/t20-/m0/s1
InChIKeyLAWSOJOCEZGDME-FQEVSTJZSA-N
MW420.85 g/mol
LogP4.40
Rot. Bonds4

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

(4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 40956917) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is (4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID40956917
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name(4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@H](c1ccccc1OCc1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C23H17ClN2O4/c1-13-10-19-21(23(27)29-13)20(17(11-25)22(26)30-19)16-4-2-3-5-18(16)28-12-14-6-8-15(24)9-7-14/h2-10,20H,12,26H2,1H3/t20-/m0/s1
InChIKeyLAWSOJOCEZGDME-FQEVSTJZSA-N
XLogP4.40
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3712689
2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 608896
(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1418139
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462
(4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1377514
(4S)-2-amino-4-(2-methoxynaphthalen-1-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1086205
(4R)-2-amino-4-(2-methoxynaphthalen-1-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1086206
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839534
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
(4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 706966

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 40956917) is (4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is Cc1cc2c(c(=O)o1)[C@@H](c1ccccc1OCc1ccc(Cl)cc1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is LAWSOJOCEZGDME-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c1-13-10-19-21(23(27)29-13)20(17(11-25)22(26)30-19)16-4-2-3-5-18(16)28-12-14-6-8-15(24)9-7-14/h2-10,20H,12,26H2,1H3/t20-/m0/s1.
What are the key properties of (4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 420.85 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 40956917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).