[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate

C22H22O6 — CID 67897809

IUPAC[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate
SMILESCOc1c(OC)c(OC(C)=O)c2ccc(OC(C)c3ccccc3)cc2c1O
InChIInChI=1S/C22H22O6/c1-13(15-8-6-5-7-9-15)27-16-10-11-17-18(12-16)19(24)21(25-3)22(26-4)20(17)28-14(2)23/h5-13,24H,1-4H3
InChIKeyHKFPKYSVZXJMRD-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.63
Rot. Bonds6

About [4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate

[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate (PubChem CID 67897809) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is [4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate
PubChem CID67897809
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate
SMILESCOc1c(OC)c(OC(C)=O)c2ccc(OC(C)c3ccccc3)cc2c1O
InChIInChI=1S/C22H22O6/c1-13(15-8-6-5-7-9-15)27-16-10-11-17-18(12-16)19(24)21(25-3)22(26-4)20(17)28-14(2)23/h5-13,24H,1-4H3
InChIKeyHKFPKYSVZXJMRD-UHFFFAOYSA-N
XLogP4.63
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate?
The IUPAC name of [4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate (CID 67897809) is [4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate.
What is the SMILES notation for [4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate?
The canonical SMILES for [4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate is COc1c(OC)c(OC(C)=O)c2ccc(OC(C)c3ccccc3)cc2c1O.
What is the InChIKey of [4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate?
The InChIKey is HKFPKYSVZXJMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-13(15-8-6-5-7-9-15)27-16-10-11-17-18(12-16)19(24)21(25-3)22(26-4)20(17)28-14(2)23/h5-13,24H,1-4H3.
What are the key properties of [4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate?
[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate has a molecular weight of 382.41 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate is sourced from PubChem (CID 67897809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).