(3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one

C22H25ClFNO5 — CID 90270408

IUPAC(3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one
SMILESCOc1ccc(O[C@H]2CCC[C@H](NCl)C(=O)O[C@@H](C)[C@@H]2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H25ClFNO5/c1-14-21(30-18-8-6-15(24)7-9-18)20(5-3-4-19(25-23)22(26)28-14)29-17-12-10-16(27-2)11-13-17/h6-14,19-21,25H,3-5H2,1-2H3/t14-,19-,20-,21-/m0/s1
InChIKeyBHTFIMOWDCFRMU-CXTHYWKRSA-N
MW437.90 g/mol
LogP4.26
Rot. Bonds6

About (3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one

(3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one (PubChem CID 90270408) has the molecular formula C22H25ClFNO5 and a molecular weight of 437.90 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one
PubChem CID90270408
Molecular FormulaC22H25ClFNO5
Molecular Weight437.90 g/mol
Exact Mass437.14
IUPAC Name(3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one
SMILESCOc1ccc(O[C@H]2CCC[C@H](NCl)C(=O)O[C@@H](C)[C@@H]2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H25ClFNO5/c1-14-21(30-18-8-6-15(24)7-9-18)20(5-3-4-19(25-23)22(26)28-14)29-17-12-10-16(27-2)11-13-17/h6-14,19-21,25H,3-5H2,1-2H3/t14-,19-,20-,21-/m0/s1
InChIKeyBHTFIMOWDCFRMU-CXTHYWKRSA-N
XLogP4.26
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one (CID 90270408) is (3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one is COc1ccc(O[C@H]2CCC[C@H](NCl)C(=O)O[C@@H](C)[C@@H]2Oc2ccc(F)cc2)cc1.
What is the InChIKey of (3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one?
The InChIKey is BHTFIMOWDCFRMU-CXTHYWKRSA-N. The full InChI is InChI=1S/C22H25ClFNO5/c1-14-21(30-18-8-6-15(24)7-9-18)20(5-3-4-19(25-23)22(26)28-14)29-17-12-10-16(27-2)11-13-17/h6-14,19-21,25H,3-5H2,1-2H3/t14-,19-,20-,21-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one?
(3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one has a molecular weight of 437.90 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one is sourced from PubChem (CID 90270408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).