(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

C24H32N2O5 — CID 88512546

IUPAC(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
SMILESCCCCCCO/C(=C/N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)COCC=C=O
InChIInChI=1S/C24H32N2O5/c1-4-5-6-7-13-30-19(17-29-12-8-11-27)16-26-22-20-14-18(15-25)9-10-21(20)31-24(2,3)23(22)28/h8-10,14,16,22-23,26,28H,4-7,12-13,17H2,1-3H3/b19-16+/t22-,23+/m1/s1
InChIKeyOJITWEBXGXZYFH-MMWPRLKQSA-N
MW428.53 g/mol
LogP3.56
Rot. Bonds12

About (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

(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 (PubChem CID 88512546) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88512546
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name(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
SMILESCCCCCCO/C(=C/N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)COCC=C=O
InChIInChI=1S/C24H32N2O5/c1-4-5-6-7-13-30-19(17-29-12-8-11-27)16-26-22-20-14-18(15-25)9-10-21(20)31-24(2,3)23(22)28/h8-10,14,16,22-23,26,28H,4-7,12-13,17H2,1-3H3/b19-16+/t22-,23+/m1/s1
InChIKeyOJITWEBXGXZYFH-MMWPRLKQSA-N
XLogP3.56
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.56
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-[[(E)-2-hexoxy-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCO/C(=C/N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)COCC=C=O.
What is the InChIKey of (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?
The InChIKey is OJITWEBXGXZYFH-MMWPRLKQSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-4-5-6-7-13-30-19(17-29-12-8-11-27)16-26-22-20-14-18(15-25)9-10-21(20)31-24(2,3)23(22)28/h8-10,14,16,22-23,26,28H,4-7,12-13,17H2,1-3H3/b19-16+/t22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.53 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88512546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).