(3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C23H22N2O3 — CID 10667126

IUPAC(3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ccco2)c2ccccc2)[C@H]1O
InChIInChI=1S/C23H22N2O3/c1-23(2)22(26)21(19-13-16(14-24)10-11-20(19)28-23)25(15-18-9-6-12-27-18)17-7-4-3-5-8-17/h3-13,21-22,26H,15H2,1-2H3/t21-,22+/m0/s1
InChIKeyZTTWIRQONANRPZ-FCHUYYIVSA-N
MW374.44 g/mol
LogP4.43
Rot. Bonds4

About (3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 10667126) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID10667126
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name(3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ccco2)c2ccccc2)[C@H]1O
InChIInChI=1S/C23H22N2O3/c1-23(2)22(26)21(19-13-16(14-24)10-11-20(19)28-23)25(15-18-9-6-12-27-18)17-7-4-3-5-8-17/h3-13,21-22,26H,15H2,1-2H3/t21-,22+/m0/s1
InChIKeyZTTWIRQONANRPZ-FCHUYYIVSA-N
XLogP4.43
TPSA69.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 10667126) is (3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ccco2)c2ccccc2)[C@H]1O.
What is the InChIKey of (3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is ZTTWIRQONANRPZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-23(2)22(26)21(19-13-16(14-24)10-11-20(19)28-23)25(15-18-9-6-12-27-18)17-7-4-3-5-8-17/h3-13,21-22,26H,15H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[N-(furan-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 10667126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).