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

C19H18N2O3 — CID 15632435

IUPACN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C19H18N2O3/c1-19(2)17(22)16(21-18(23)13-6-4-3-5-7-13)14-10-12(11-20)8-9-15(14)24-19/h3-10,16-17,22H,1-2H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyPVYVTVQCCNZQPD-SJORKVTESA-N
MW322.36 g/mol
LogP2.56
Rot. Bonds2

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

N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (PubChem CID 15632435) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
PubChem CID15632435
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C19H18N2O3/c1-19(2)17(22)16(21-18(23)13-6-4-3-5-7-13)14-10-12(11-20)8-9-15(14)24-19/h3-10,16-17,22H,1-2H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyPVYVTVQCCNZQPD-SJORKVTESA-N
XLogP2.56
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The IUPAC name of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide (CID 15632435) is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide.
What is the SMILES notation for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The canonical SMILES for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
The InChIKey is PVYVTVQCCNZQPD-SJORKVTESA-N. The full InChI is InChI=1S/C19H18N2O3/c1-19(2)17(22)16(21-18(23)13-6-4-3-5-7-13)14-10-12(11-20)8-9-15(14)24-19/h3-10,16-17,22H,1-2H3,(H,21,23)/t16-,17+/m1/s1.
What are the key properties of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide?
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide has a molecular weight of 322.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide is sourced from PubChem (CID 15632435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).