2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one

C23H20ClN3O5 — CID 142401758

IUPAC2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one
SMILESCOc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1=C(O)C(CC(C)=NO)CC1=O
InChIInChI=1S/C23H20ClN3O5/c1-12(27-30)7-13-8-19(28)22(23(13)29)16-10-15(4-6-20(16)31-2)32-21-11-25-18-9-14(24)3-5-17(18)26-21/h3-6,9-11,13,29-30H,7-8H2,1-2H3
InChIKeyMRIYWVNNZNTAER-UHFFFAOYSA-N
MW453.88 g/mol
LogP5.18
Rot. Bonds6

About 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one

2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one (PubChem CID 142401758) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one
PubChem CID142401758
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one
SMILESCOc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1=C(O)C(CC(C)=NO)CC1=O
InChIInChI=1S/C23H20ClN3O5/c1-12(27-30)7-13-8-19(28)22(23(13)29)16-10-15(4-6-20(16)31-2)32-21-11-25-18-9-14(24)3-5-17(18)26-21/h3-6,9-11,13,29-30H,7-8H2,1-2H3
InChIKeyMRIYWVNNZNTAER-UHFFFAOYSA-N
XLogP5.18
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.88
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 173478607
2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]-3-methoxy-5-(2-methoxyiminopropyl)cyclopent-2-en-1-one
CID 153324983
(1R,2R,6S,7S)-4-[4-(6-chloroquinoxalin-2-yl)oxy-2,6-dimethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58070849
2-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-2-methoxyacetic acid
CID 70470458
3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 91408948
(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-N-ethoxymethanimine
CID 11820935
2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]-2-ethylhexanal
CID 56627761
thiolan-3-yl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
CID 19022198
(2R)-2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
CID 3246729
4-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]pent-2-enyl 2,2-dimethylpropanoate
CID 57226897
2-(6-chloroquinoxalin-2-yl)oxyethyl propanoate
CID 175100340
6-chloro-2-(2,5-dimethoxyphenyl)-1H-benzimidazole
CID 60646512

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one?
The IUPAC name of 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one (CID 142401758) is 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one is COc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1=C(O)C(CC(C)=NO)CC1=O.
What is the InChIKey of 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one?
The InChIKey is MRIYWVNNZNTAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-12(27-30)7-13-8-19(28)22(23(13)29)16-10-15(4-6-20(16)31-2)32-21-11-25-18-9-14(24)3-5-17(18)26-21/h3-6,9-11,13,29-30H,7-8H2,1-2H3.
What are the key properties of 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one?
2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one has a molecular weight of 453.88 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-chloroquinoxalin-2-yl)oxy-2-methoxyphenyl]-3-hydroxy-4-(2-hydroxyiminopropyl)cyclopent-2-en-1-one is sourced from PubChem (CID 142401758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).