(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile

C23H20N2O3 — CID 1041798

IUPAC(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H20N2O3/c24-13-18-21(22-19(26)7-4-8-20(22)28-23(18)25)16-9-11-17(12-10-16)27-14-15-5-2-1-3-6-15/h1-3,5-6,9-12,21H,4,7-8,14,25H2/t21-/m1/s1
InChIKeyXLTDDJOCUIZNMZ-OAQYLSRUSA-N
MW372.42 g/mol
LogP4.08
Rot. Bonds4

About (4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1041798) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is (4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1041798
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H20N2O3/c24-13-18-21(22-19(26)7-4-8-20(22)28-23(18)25)16-9-11-17(12-10-16)27-14-15-5-2-1-3-6-15/h1-3,5-6,9-12,21H,4,7-8,14,25H2/t21-/m1/s1
InChIKeyXLTDDJOCUIZNMZ-OAQYLSRUSA-N
XLogP4.08
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132954
(4R)-2-amino-4-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133929
(4R)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317041
(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317040
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(4R)-2-amino-4-(4-butoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7013357
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126142305
2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3732750
2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,4,6-trimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 4584013

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1041798) is (4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is XLTDDJOCUIZNMZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H20N2O3/c24-13-18-21(22-19(26)7-4-8-20(22)28-23(18)25)16-9-11-17(12-10-16)27-14-15-5-2-1-3-6-15/h1-3,5-6,9-12,21H,4,7-8,14,25H2/t21-/m1/s1.
What are the key properties of (4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 372.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1041798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).