cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol

C17H19Cl2NO3 — CID 173251135

IUPACcis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol
SMILESCOC1=CCCC(c2c(Cl)cncc2Cl)=C1O[C@@H]1CC[C@H](O)C1
InChIInChI=1S/C17H19Cl2NO3/c1-22-15-4-2-3-12(16-13(18)8-20-9-14(16)19)17(15)23-11-6-5-10(21)7-11/h4,8-11,21H,2-3,5-7H2,1H3/t10-,11+/m0/s1
InChIKeyUMMSNRQPSIDZOZ-WDEREUQCSA-N
MW356.25 g/mol
LogP4.35
Rot. Bonds4

About cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol

cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol (PubChem CID 173251135) has the molecular formula C17H19Cl2NO3 and a molecular weight of 356.25 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol
PubChem CID173251135
Molecular FormulaC17H19Cl2NO3
Molecular Weight356.25 g/mol
Exact Mass355.07
IUPAC Namecis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol
SMILESCOC1=CCCC(c2c(Cl)cncc2Cl)=C1O[C@@H]1CC[C@H](O)C1
InChIInChI=1S/C17H19Cl2NO3/c1-22-15-4-2-3-12(16-13(18)8-20-9-14(16)19)17(15)23-11-6-5-10(21)7-11/h4,8-11,21H,2-3,5-7H2,1H3/t10-,11+/m0/s1
InChIKeyUMMSNRQPSIDZOZ-WDEREUQCSA-N
XLogP4.35
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol (CID 173251135) is cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol is COC1=CCCC(c2c(Cl)cncc2Cl)=C1O[C@@H]1CC[C@H](O)C1.
What is the InChIKey of cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol?
The InChIKey is UMMSNRQPSIDZOZ-WDEREUQCSA-N. The full InChI is InChI=1S/C17H19Cl2NO3/c1-22-15-4-2-3-12(16-13(18)8-20-9-14(16)19)17(15)23-11-6-5-10(21)7-11/h4,8-11,21H,2-3,5-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol?
cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol has a molecular weight of 356.25 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(3,5-dichloro-4-pyridinyl)-6-methoxycyclohexa-1,5-dien-1-yl]oxycyclopentan-1-ol is sourced from PubChem (CID 173251135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).