(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

C26H36N2O5 — CID 88512547

IUPAC(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
SMILESCCCCC1(CCCC)Oc2ccc(C#N)cc2[C@H](N/C=C(\COCC=C=O)OCC)[C@H]1O
InChIInChI=1S/C26H36N2O5/c1-4-7-12-26(13-8-5-2)25(30)24(22-16-20(17-27)10-11-23(22)33-26)28-18-21(32-6-3)19-31-15-9-14-29/h9-11,16,18,24-25,28,30H,4-8,12-13,15,19H2,1-3H3/b21-18+/t24-,25+/m0/s1
InChIKeyWEVFPEAODNWRFF-KYHUYVFASA-N
MW456.58 g/mol
LogP4.34
Rot. Bonds14

About (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

(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 (PubChem CID 88512547) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88512547
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name(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
SMILESCCCCC1(CCCC)Oc2ccc(C#N)cc2[C@H](N/C=C(\COCC=C=O)OCC)[C@H]1O
InChIInChI=1S/C26H36N2O5/c1-4-7-12-26(13-8-5-2)25(30)24(22-16-20(17-27)10-11-23(22)33-26)28-18-21(32-6-3)19-31-15-9-14-29/h9-11,16,18,24-25,28,30H,4-8,12-13,15,19H2,1-3H3/b21-18+/t24-,25+/m0/s1
InChIKeyWEVFPEAODNWRFF-KYHUYVFASA-N
XLogP4.34
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.34
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC1(CCCC)Oc2ccc(C#N)cc2[C@H](N/C=C(\COCC=C=O)OCC)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is WEVFPEAODNWRFF-KYHUYVFASA-N. The full InChI is InChI=1S/C26H36N2O5/c1-4-7-12-26(13-8-5-2)25(30)24(22-16-20(17-27)10-11-23(22)33-26)28-18-21(32-6-3)19-31-15-9-14-29/h9-11,16,18,24-25,28,30H,4-8,12-13,15,19H2,1-3H3/b21-18+/t24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.58 g/mol, XLogP of 4.34, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88512547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).