2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone

C23H28ClNO5 — CID 110070079

IUPAC2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C23H28ClNO5/c24-18-8-10-19(11-9-18)29-16-23(28)25-13-4-3-6-17-5-1-2-7-22(17)30-15-21(27)20(26)12-14-25/h1-2,5,7-11,20-21,26-27H,3-4,6,12-16H2/t20-,21+/m0/s1
InChIKeyBWSBZHQDYGEQMJ-LEWJYISDSA-N
MW433.93 g/mol
LogP3.07
Rot. Bonds3

About 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone

2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone (PubChem CID 110070079) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone
PubChem CID110070079
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C23H28ClNO5/c24-18-8-10-19(11-9-18)29-16-23(28)25-13-4-3-6-17-5-1-2-7-22(17)30-15-21(27)20(26)12-14-25/h1-2,5,7-11,20-21,26-27H,3-4,6,12-16H2/t20-,21+/m0/s1
InChIKeyBWSBZHQDYGEQMJ-LEWJYISDSA-N
XLogP3.07
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone (CID 110070079) is 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone?
The InChIKey is BWSBZHQDYGEQMJ-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28ClNO5/c24-18-8-10-19(11-9-18)29-16-23(28)25-13-4-3-6-17-5-1-2-7-22(17)30-15-21(27)20(26)12-14-25/h1-2,5,7-11,20-21,26-27H,3-4,6,12-16H2/t20-,21+/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone?
2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone has a molecular weight of 433.93 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone is sourced from PubChem (CID 110070079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).