(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide

C21H20N2O3 — CID 67809625

IUPAC(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)/C=C/c2ccccc2)[C@H]1O
InChIInChI=1S/C21H20N2O3/c1-21(2)20(25)19(16-12-15(13-22)8-10-17(16)26-21)23-18(24)11-9-14-6-4-3-5-7-14/h3-12,19-20,25H,1-2H3,(H,23,24)/b11-9+/t19-,20+/m0/s1
InChIKeyXHTPRTKGXXHHSY-YVGKDXFMSA-N
MW348.40 g/mol
LogP2.96
Rot. Bonds3

About (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide

(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide (PubChem CID 67809625) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
PubChem CID67809625
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)/C=C/c2ccccc2)[C@H]1O
InChIInChI=1S/C21H20N2O3/c1-21(2)20(25)19(16-12-15(13-22)8-10-17(16)26-21)23-18(24)11-9-14-6-4-3-5-7-14/h3-12,19-20,25H,1-2H3,(H,23,24)/b11-9+/t19-,20+/m0/s1
InChIKeyXHTPRTKGXXHHSY-YVGKDXFMSA-N
XLogP2.96
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-fluorobenzamide
CID 70105277
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 54279366
1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 18950772
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea
CID 18950781
2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 67933758
(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydrochromene-4-carbothioamide
CID 15054565

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide (CID 67809625) is (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide is CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)/C=C/c2ccccc2)[C@H]1O.
What is the InChIKey of (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide?
The InChIKey is XHTPRTKGXXHHSY-YVGKDXFMSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-21(2)20(25)19(16-12-15(13-22)8-10-17(16)26-21)23-18(24)11-9-14-6-4-3-5-7-14/h3-12,19-20,25H,1-2H3,(H,23,24)/b11-9+/t19-,20+/m0/s1.
What are the key properties of (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide?
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide has a molecular weight of 348.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 67809625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).