[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate

C23H22O6 — CID 67913070

IUPAC[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate
SMILESCOc1cc(OC(C)=O)c2cc(OC(C)c3ccccc3)ccc2c1OC(C)=O
InChIInChI=1S/C23H22O6/c1-14(17-8-6-5-7-9-17)27-18-10-11-19-20(12-18)21(28-15(2)24)13-22(26-4)23(19)29-16(3)25/h5-14H,1-4H3
InChIKeyLMERYVRFONDGBM-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.84
Rot. Bonds6

About [4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate

[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate (PubChem CID 67913070) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is [4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate
PubChem CID67913070
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate
SMILESCOc1cc(OC(C)=O)c2cc(OC(C)c3ccccc3)ccc2c1OC(C)=O
InChIInChI=1S/C23H22O6/c1-14(17-8-6-5-7-9-17)27-18-10-11-19-20(12-18)21(28-15(2)24)13-22(26-4)23(19)29-16(3)25/h5-14H,1-4H3
InChIKeyLMERYVRFONDGBM-UHFFFAOYSA-N
XLogP4.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.84
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

[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67897809
(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
CID 19872956
(1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate
CID 3059819
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872975
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
[2,6-dimethoxy-4-[1-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]ethyl]phenyl] acetate
CID 21160693
(3-acetyloxy-2-methoxy-4-methyl-5-phenylsulfanylphenyl) acetate
CID 88636575

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate?
The IUPAC name of [4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate (CID 67913070) is [4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate is COc1cc(OC(C)=O)c2cc(OC(C)c3ccccc3)ccc2c1OC(C)=O.
What is the InChIKey of [4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate?
The InChIKey is LMERYVRFONDGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-14(17-8-6-5-7-9-17)27-18-10-11-19-20(12-18)21(28-15(2)24)13-22(26-4)23(19)29-16(3)25/h5-14H,1-4H3.
What are the key properties of [4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate?
[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate has a molecular weight of 394.42 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate is sourced from PubChem (CID 67913070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).