(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

C21H26N2O5 — CID 173372555

IUPAC(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
SMILESCCOC(=CN[C@@H]1c2cc(C#N)ccc2OC(C)(CC)[C@H]1O)COCC=C=O
InChIInChI=1S/C21H26N2O5/c1-4-21(3)20(25)19(17-11-15(12-22)7-8-18(17)28-21)23-13-16(27-5-2)14-26-10-6-9-24/h6-8,11,13,19-20,23,25H,4-5,10,14H2,1-3H3/t19-,20+,21?/m1/s1
InChIKeyMFRPECBXFADXEL-PDYHCXRVSA-N
MW386.45 g/mol
LogP2.39
Rot. Bonds9

About (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

(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 (PubChem CID 173372555) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173372555
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(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
SMILESCCOC(=CN[C@@H]1c2cc(C#N)ccc2OC(C)(CC)[C@H]1O)COCC=C=O
InChIInChI=1S/C21H26N2O5/c1-4-21(3)20(25)19(17-11-15(12-22)7-8-18(17)28-21)23-13-16(27-5-2)14-26-10-6-9-24/h6-8,11,13,19-20,23,25H,4-5,10,14H2,1-3H3/t19-,20+,21?/m1/s1
InChIKeyMFRPECBXFADXEL-PDYHCXRVSA-N
XLogP2.39
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=CN[C@@H]1c2cc(C#N)ccc2OC(C)(CC)[C@H]1O)COCC=C=O.
What is the InChIKey of (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?
The InChIKey is MFRPECBXFADXEL-PDYHCXRVSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-4-21(3)20(25)19(17-11-15(12-22)7-8-18(17)28-21)23-13-16(27-5-2)14-26-10-6-9-24/h6-8,11,13,19-20,23,25H,4-5,10,14H2,1-3H3/t19-,20+,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.45 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173372555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).