(3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C23H28FN2O5P — CID 10528027

IUPAC(3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCCOP(=O)(CN(c1ccc(F)cc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)OCC
InChIInChI=1S/C23H28FN2O5P/c1-5-29-32(28,30-6-2)15-26(18-10-8-17(24)9-11-18)21-19-13-16(14-25)7-12-20(19)31-23(3,4)22(21)27/h7-13,21-22,27H,5-6,15H2,1-4H3/t21-,22+/m0/s1
InChIKeyRGOMLWGDNYLWFU-FCHUYYIVSA-N
MW462.46 g/mol
LogP5.00
Rot. Bonds8

About (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 10528027) has the molecular formula C23H28FN2O5P and a molecular weight of 462.46 g/mol. Its IUPAC name is (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID10528027
Molecular FormulaC23H28FN2O5P
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name(3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCCOP(=O)(CN(c1ccc(F)cc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)OCC
InChIInChI=1S/C23H28FN2O5P/c1-5-29-32(28,30-6-2)15-26(18-10-8-17(24)9-11-18)21-19-13-16(14-25)7-12-20(19)31-23(3,4)22(21)27/h7-13,21-22,27H,5-6,15H2,1-4H3/t21-,22+/m0/s1
InChIKeyRGOMLWGDNYLWFU-FCHUYYIVSA-N
XLogP5.00
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(trans)-1-(6-Cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-3-phenylurea
CID 9905823
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxo-3-phenylimidazolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 10021604
1-[(3R,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylurea
CID 10088435
(3R-trans)-[(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)phenylamino]acetic acid, ethyl ester
CID 10738551
ethyl 2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluoroanilino)acetate
CID 10763389
(3R,4S)-4-anilino-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 44342041
ethyl N-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)carbamate
CID 10571886
ethyl 4-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)butanoate
CID 10811429
ethyl 2-(N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)anilino)acetate
CID 71461585
ethyl 2-(N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)acetate
CID 9951808
(3R-trans)-2[N-(6-Cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)phenylamino]-N-ethylacetamide
CID 10547747
ethyl 3-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)propanoate
CID 10572704

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 10528027) is (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CCOP(=O)(CN(c1ccc(F)cc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)OCC.
What is the InChIKey of (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is RGOMLWGDNYLWFU-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H28FN2O5P/c1-5-29-32(28,30-6-2)15-26(18-10-8-17(24)9-11-18)21-19-13-16(14-25)7-12-20(19)31-23(3,4)22(21)27/h7-13,21-22,27H,5-6,15H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 462.46 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[N-(diethoxyphosphorylmethyl)-4-fluoroanilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 10528027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).