[3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate

C20H17NO4 — CID 135676073

IUPAC[3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(/C(O)=C/c2ccc3ccccc3n2)c(O)c1C
InChIInChI=1S/C20H17NO4/c1-12-19(25-13(2)22)10-9-16(20(12)24)18(23)11-15-8-7-14-5-3-4-6-17(14)21-15/h3-11,23-24H,1-2H3/b18-11-
InChIKeyPPOMQQOMFPGHKL-WQRHYEAKSA-N
MW335.36 g/mol
LogP4.23
Rot. Bonds3

About [3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate

[3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate (PubChem CID 135676073) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate
PubChem CID135676073
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(/C(O)=C/c2ccc3ccccc3n2)c(O)c1C
InChIInChI=1S/C20H17NO4/c1-12-19(25-13(2)22)10-9-16(20(12)24)18(23)11-15-8-7-14-5-3-4-6-17(14)21-15/h3-11,23-24H,1-2H3/b18-11-
InChIKeyPPOMQQOMFPGHKL-WQRHYEAKSA-N
XLogP4.23
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-(1-hydroxy-2-quinolin-2-ylethenyl)-2-methylphenyl] acetate
CID 3421128
ethyl (Z)-2-methyl-3-quinolin-2-ylprop-2-enoate
CID 59134931
2-(2-chloroprop-1-enyl)quinoline
CID 173335992
(2-chloroquinolin-3-yl) acetate
CID 175423972
(E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate
CID 25421122
[4-bromo-2-methoxy-6-(2-quinolin-2-ylethenyl)phenyl] acetate
CID 2953724
3-bromo-1-quinolin-2-ylprop-1-en-2-ol
CID 168664823
[2-[(E)-2-phenylethenyl]quinolin-8-yl] acetate
CID 6475026
2-methoxy-5-[(E)-2-quinolin-2-ylethenyl]phenol
CID 5474190
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
3-acetyloxy-2-methylbenzoic acid
CID 3798557
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate?
The IUPAC name of [3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate (CID 135676073) is [3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate.
What is the SMILES notation for [3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate?
The canonical SMILES for [3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate is CC(=O)Oc1ccc(/C(O)=C/c2ccc3ccccc3n2)c(O)c1C.
What is the InChIKey of [3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate?
The InChIKey is PPOMQQOMFPGHKL-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H17NO4/c1-12-19(25-13(2)22)10-9-16(20(12)24)18(23)11-15-8-7-14-5-3-4-6-17(14)21-15/h3-11,23-24H,1-2H3/b18-11-.
What are the key properties of [3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate?
[3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate has a molecular weight of 335.36 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(Z)-1-hydroxy-2-quinolin-2-ylethenyl]-2-methylphenyl] acetate is sourced from PubChem (CID 135676073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).