(3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile

C20H24N2O5 — CID 88512468

IUPAC(3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCCC1(CC)Oc2ccc(C#N)cc2[C@H](N/C=C(\COC=C=O)OC)[C@H]1O
InChIInChI=1S/C20H24N2O5/c1-4-20(5-2)19(24)18(22-12-15(25-3)13-26-9-8-23)16-10-14(11-21)6-7-17(16)27-20/h6-7,9-10,12,18-19,22,24H,4-5,13H2,1-3H3/b15-12+/t18-,19+/m0/s1
InChIKeyYUMDNWGSIMLBCZ-MVVBNGQASA-N
MW372.42 g/mol
LogP2.35
Rot. Bonds8

About (3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 88512468) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
PubChem CID88512468
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCCC1(CC)Oc2ccc(C#N)cc2[C@H](N/C=C(\COC=C=O)OC)[C@H]1O
InChIInChI=1S/C20H24N2O5/c1-4-20(5-2)19(24)18(22-12-15(25-3)13-26-9-8-23)16-10-14(11-21)6-7-17(16)27-20/h6-7,9-10,12,18-19,22,24H,4-5,13H2,1-3H3/b15-12+/t18-,19+/m0/s1
InChIKeyYUMDNWGSIMLBCZ-MVVBNGQASA-N
XLogP2.35
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-2,2-dibutyl-4-[[(E)-2-ethoxy-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3-hydroxy-3,4-dihydrochromene-6-carbonitrile
CID 88512547
(3S,4R)-4-[[2-ethoxy-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-2-ethyl-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carbonitrile
CID 173372555
(3S,4R)-4-[[(E)-2-hexoxy-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 88512546
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
CID 88512556
3-[3-[[(3S,4R)-2,2-diethyl-3-hydroxy-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-hexoxyprop-2-enoxy]prop-1-en-1-one
CID 173372542
3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-methoxyprop-2-enoxy]prop-1-en-1-one
CID 154134655
2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
CID 14301339
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
(3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 67924149
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile
CID 10570174

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile (CID 88512468) is (3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile is CCC1(CC)Oc2ccc(C#N)cc2[C@H](N/C=C(\COC=C=O)OC)[C@H]1O.
What is the InChIKey of (3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is YUMDNWGSIMLBCZ-MVVBNGQASA-N. The full InChI is InChI=1S/C20H24N2O5/c1-4-20(5-2)19(24)18(22-12-15(25-3)13-26-9-8-23)16-10-14(11-21)6-7-17(16)27-20/h6-7,9-10,12,18-19,22,24H,4-5,13H2,1-3H3/b15-12+/t18-,19+/m0/s1.
What are the key properties of (3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 372.42 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 88512468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).