(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate

C22H20O6 — CID 23038229

IUPAC(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
SMILESCOc1c(OC)c(OC(C)=O)c2cc(-c3ccccc3)ccc2c1OC(C)=O
InChIInChI=1S/C22H20O6/c1-13(23)27-19-17-11-10-16(15-8-6-5-7-9-15)12-18(17)20(28-14(2)24)22(26-4)21(19)25-3/h5-12H,1-4H3
InChIKeyGPBBXHICOCAFGO-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.37
Rot. Bonds5

About (4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate

(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate (PubChem CID 23038229) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
PubChem CID23038229
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
SMILESCOc1c(OC)c(OC(C)=O)c2cc(-c3ccccc3)ccc2c1OC(C)=O
InChIInChI=1S/C22H20O6/c1-13(23)27-19-17-11-10-16(15-8-6-5-7-9-15)12-18(17)20(28-14(2)24)22(26-4)21(19)25-3/h5-12H,1-4H3
InChIKeyGPBBXHICOCAFGO-UHFFFAOYSA-N
XLogP4.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
[4-acetyloxy-2,3-dimethoxy-6-(methylamino)naphthalen-1-yl] acetate
CID 23038333
(2-hydroxy-5-phenylphenyl) acetate
CID 19755516
(2,4-diphenylphenyl) acetate
CID 57057849
(4-acetyloxy-3-methoxy-2-methyl-6-phenylmethoxynaphthalen-1-yl) acetate
CID 19873071
[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67897809
(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003
1-[2-methyl-4-(4-phenylphenyl)phenyl]ethanone
CID 20716213
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
(4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate
CID 23038446
(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038504
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate (CID 23038229) is (4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate is COc1c(OC)c(OC(C)=O)c2cc(-c3ccccc3)ccc2c1OC(C)=O.
What is the InChIKey of (4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate?
The InChIKey is GPBBXHICOCAFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6/c1-13(23)27-19-17-11-10-16(15-8-6-5-7-9-15)12-18(17)20(28-14(2)24)22(26-4)21(19)25-3/h5-12H,1-4H3.
What are the key properties of (4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate?
(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate has a molecular weight of 380.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate is sourced from PubChem (CID 23038229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).