ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate

C23H26ClNO5 — CID 135846898

IUPACethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1Cl)c1ccccn1)[C@H](O)C(=O)OCC
InChIInChI=1S/C23H26ClNO5/c1-3-18(22(28)23(29)30-4-2)21(27)11-9-16(20-7-5-6-12-25-20)13-15-8-10-17(26)14-19(15)24/h3,5-8,10,12-14,18,21-22,26-28H,1,4,9,11H2,2H3/b16-13-/t18-,21-,22+/m1/s1
InChIKeyQWYGUKHALURKOI-LDXBEPGSSA-N
MW431.92 g/mol
LogP3.85
Rot. Bonds10

About ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate

ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate (PubChem CID 135846898) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate.

Molecular Properties

Compound Nameethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate
PubChem CID135846898
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Nameethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1Cl)c1ccccn1)[C@H](O)C(=O)OCC
InChIInChI=1S/C23H26ClNO5/c1-3-18(22(28)23(29)30-4-2)21(27)11-9-16(20-7-5-6-12-25-20)13-15-8-10-17(26)14-19(15)24/h3,5-8,10,12-14,18,21-22,26-28H,1,4,9,11H2,2H3/b16-13-/t18-,21-,22+/m1/s1
InChIKeyQWYGUKHALURKOI-LDXBEPGSSA-N
XLogP3.85
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol
CID 135757708
(Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol
CID 135760165
ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate
CID 23890818
(Z,1S,2R,3R)-2-ethenyl-1-(furan-2-yl)-7-(3-hydroxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
CID 23974844
3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
CID 135775483
(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
CID 135671111
(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol
CID 23946800
(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
CID 135671112
(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
CID 135744992
3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol
CID 135754738
(1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol
CID 23863005
(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135754832

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate?
The IUPAC name of ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate (CID 135846898) is ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate.
What is the SMILES notation for ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate?
The canonical SMILES for ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate is C=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)cc1Cl)c1ccccn1)[C@H](O)C(=O)OCC.
What is the InChIKey of ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate?
The InChIKey is QWYGUKHALURKOI-LDXBEPGSSA-N. The full InChI is InChI=1S/C23H26ClNO5/c1-3-18(22(28)23(29)30-4-2)21(27)11-9-16(20-7-5-6-12-25-20)13-15-8-10-17(26)14-19(15)24/h3,5-8,10,12-14,18,21-22,26-28H,1,4,9,11H2,2H3/b16-13-/t18-,21-,22+/m1/s1.
What are the key properties of ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate?
ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate has a molecular weight of 431.92 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate is sourced from PubChem (CID 135846898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).