[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67913070
(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
CID 23038229
(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003
(4-acetyloxy-3-methoxy-2-methyl-6-phenylmethoxynaphthalen-1-yl) acetate
CID 19873071
[5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate
CID 23038876
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
CID 23038466
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate
CID 54510847
(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038504
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
2-methyl-4-[(1S)-1-phenylethoxy]aniline
CID 51684094

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).