(4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile

C19H13ClN2O2 — CID 51002776

IUPAC(4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(COc3ccccc32)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN2O2/c20-12-7-5-11(6-8-12)17-14(9-21)19(22)24-18-13-3-1-2-4-16(13)23-10-15(17)18/h1-8,17H,10,22H2/t17-/m1/s1
InChIKeyHBDARTAJJINAAV-QGZVFWFLSA-N
MW336.78 g/mol
LogP3.95
Rot. Bonds1

About (4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile

(4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 51002776) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
PubChem CID51002776
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name(4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(COc3ccccc32)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN2O2/c20-12-7-5-11(6-8-12)17-14(9-21)19(22)24-18-13-3-1-2-4-16(13)23-10-15(17)18/h1-8,17H,10,22H2/t17-/m1/s1
InChIKeyHBDARTAJJINAAV-QGZVFWFLSA-N
XLogP3.95
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 5242125
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 15229290
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
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(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1041850
2-amino-9-ethyl-4-[4-methoxy-3-(3-methoxyphenyl)phenyl]-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 146595459
2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
(4R)-2-amino-4-(4-chlorophenyl)-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-4H-pyran-3-carbonitrile
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(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929
(4R)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652790
2-amino-5-oxo-4-phenyl-4H-indeno[1,2-b]pyran-3-carbonitrile
CID 5062571
(4S)-2-amino-6-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile (CID 51002776) is (4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)OC2=C(COc3ccccc32)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is HBDARTAJJINAAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c20-12-7-5-11(6-8-12)17-14(9-21)19(22)24-18-13-3-1-2-4-16(13)23-10-15(17)18/h1-8,17H,10,22H2/t17-/m1/s1.
What are the key properties of (4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
(4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 336.78 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 51002776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).