(Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol

C22H30N2O2 — CID 135434934

IUPAC(Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol
SMILESCC(C)(C)C/C(O)=C/c1nc2ccccc2nc1/C=C(\O)CC(C)(C)C
InChIInChI=1S/C22H30N2O2/c1-21(2,3)13-15(25)11-19-20(12-16(26)14-22(4,5)6)24-18-10-8-7-9-17(18)23-19/h7-12,25-26H,13-14H2,1-6H3/b15-11-,16-12-
InChIKeyJYFDRIQRFCAFQZ-NFLUSIDLSA-N
MW354.49 g/mol
LogP6.30
Rot. Bonds4

About (Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol

(Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol (PubChem CID 135434934) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol.

Molecular Properties

Compound Name(Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol
PubChem CID135434934
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol
SMILESCC(C)(C)C/C(O)=C/c1nc2ccccc2nc1/C=C(\O)CC(C)(C)C
InChIInChI=1S/C22H30N2O2/c1-21(2,3)13-15(25)11-19-20(12-16(26)14-22(4,5)6)24-18-10-8-7-9-17(18)23-19/h7-12,25-26H,13-14H2,1-6H3/b15-11-,16-12-
InChIKeyJYFDRIQRFCAFQZ-NFLUSIDLSA-N
XLogP6.30
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_66_C(2)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol?
The IUPAC name of (Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol (CID 135434934) is (Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol.
What is the SMILES notation for (Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol?
The canonical SMILES for (Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol is CC(C)(C)C/C(O)=C/c1nc2ccccc2nc1/C=C(\O)CC(C)(C)C.
What is the InChIKey of (Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol?
The InChIKey is JYFDRIQRFCAFQZ-NFLUSIDLSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-21(2,3)13-15(25)11-19-20(12-16(26)14-22(4,5)6)24-18-10-8-7-9-17(18)23-19/h7-12,25-26H,13-14H2,1-6H3/b15-11-,16-12-.
What are the key properties of (Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol?
(Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol has a molecular weight of 354.49 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[(Z)-2-hydroxy-4,4-dimethylpent-1-enyl]quinoxalin-2-yl]-4,4-dimethylpent-1-en-2-ol is sourced from PubChem (CID 135434934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).