[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite

C18H17Cl2F2NO5 — CID 134323952

IUPAC[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite
SMILESO[C@@H](Cc1c(OCl)cncc1OCl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C18H17Cl2F2NO5/c19-27-16-7-23-8-17(28-20)12(16)6-13(24)11-3-4-14(26-18(21)22)15(5-11)25-9-10-1-2-10/h3-5,7-8,10,13,18,24H,1-2,6,9H2/t13-/m0/s1
InChIKeyJYRKVPVQNYRQPF-ZDUSSCGKSA-N
MW436.24 g/mol
LogP4.81
Rot. Bonds10

About [5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite

[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite (PubChem CID 134323952) has the molecular formula C18H17Cl2F2NO5 and a molecular weight of 436.24 g/mol. Its IUPAC name is [5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite.

Molecular Properties

Compound Name[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite
PubChem CID134323952
Molecular FormulaC18H17Cl2F2NO5
Molecular Weight436.24 g/mol
Exact Mass435.05
IUPAC Name[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite
SMILESO[C@@H](Cc1c(OCl)cncc1OCl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C18H17Cl2F2NO5/c19-27-16-7-23-8-17(28-20)12(16)6-13(24)11-3-4-14(26-18(21)22)15(5-11)25-9-10-1-2-10/h3-5,7-8,10,13,18,24H,1-2,6,9H2/t13-/m0/s1
InChIKeyJYRKVPVQNYRQPF-ZDUSSCGKSA-N
XLogP4.81
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.24
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethanol
CID 129109350
[2-(cyclopropylmethoxy)-4-[2-(3,5-dichloro-4-pyridinyl)-1-hydroxyethyl]phenyl] hypofluorite
CID 70861939
3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propyl]pyridine
CID 71201853
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 118519504
[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate
CID 67539393
[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-pyridin-3-ylmethanamine
CID 68521776
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
CID 90192446
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] pyrrolidine-2-carboxylate
CID 78006618
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-(hydroxymethyl)benzoate
CID 90205239
(1S)-1-[3-(cyclopropyloxymethyl)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethanol
CID 118033202
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-chloro-1,3-thiazolidine-2-carboxylate
CID 118569631

Frequently Asked Questions

What is the IUPAC name of [5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite?
The IUPAC name of [5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite (CID 134323952) is [5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite.
What is the SMILES notation for [5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite?
The canonical SMILES for [5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite is O[C@@H](Cc1c(OCl)cncc1OCl)c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of [5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite?
The InChIKey is JYRKVPVQNYRQPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17Cl2F2NO5/c19-27-16-7-23-8-17(28-20)12(16)6-13(24)11-3-4-14(26-18(21)22)15(5-11)25-9-10-1-2-10/h3-5,7-8,10,13,18,24H,1-2,6,9H2/t13-/m0/s1.
What are the key properties of [5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite?
[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite has a molecular weight of 436.24 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite is sourced from PubChem (CID 134323952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).