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

C20H20N2O4 — CID 18645538

IUPACN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(C=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C20H20N2O4/c1-20(2)19(24)18(16-10-15(11-21)8-9-17(16)26-20)22(13-23)25-12-14-6-4-3-5-7-14/h3-10,13,18-19,24H,12H2,1-2H3/t18-,19+/m0/s1
InChIKeyWCZGHCDXQNUYPQ-RBUKOAKNSA-N
MW352.39 g/mol
LogP2.72
Rot. Bonds5

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

N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide (PubChem CID 18645538) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
PubChem CID18645538
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC NameN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(C=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C20H20N2O4/c1-20(2)19(24)18(16-10-15(11-21)8-9-17(16)26-20)22(13-23)25-12-14-6-4-3-5-7-14/h3-10,13,18-19,24H,12H2,1-2H3/t18-,19+/m0/s1
InChIKeyWCZGHCDXQNUYPQ-RBUKOAKNSA-N
XLogP2.72
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide (CID 18645538) is N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide is CC1(C)Oc2ccc(C#N)cc2[C@H](N(C=O)OCc2ccccc2)[C@H]1O.
What is the InChIKey of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide?
The InChIKey is WCZGHCDXQNUYPQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-20(2)19(24)18(16-10-15(11-21)8-9-17(16)26-20)22(13-23)25-12-14-6-4-3-5-7-14/h3-10,13,18-19,24H,12H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide?
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide has a molecular weight of 352.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide is sourced from PubChem (CID 18645538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).