[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate

C25H24O7 — CID 14277990

IUPAC[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate
SMILESCOc1ccc(CCC(=O)c2ccc3c(OC(C)=O)ccc(OC(C)=O)c3c2)cc1OC
InChIInChI=1S/C25H24O7/c1-15(26)31-22-11-12-23(32-16(2)27)20-14-18(7-8-19(20)22)21(28)9-5-17-6-10-24(29-3)25(13-17)30-4/h6-8,10-14H,5,9H2,1-4H3
InChIKeyVQQYHKOOZWJLEJ-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.52
Rot. Bonds8

About [4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate

[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate (PubChem CID 14277990) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is [4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate
PubChem CID14277990
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate
SMILESCOc1ccc(CCC(=O)c2ccc3c(OC(C)=O)ccc(OC(C)=O)c3c2)cc1OC
InChIInChI=1S/C25H24O7/c1-15(26)31-22-11-12-23(32-16(2)27)20-14-18(7-8-19(20)22)21(28)9-5-17-6-10-24(29-3)25(13-17)30-4/h6-8,10-14H,5,9H2,1-4H3
InChIKeyVQQYHKOOZWJLEJ-UHFFFAOYSA-N
XLogP4.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 91755690
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 53415502
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
CID 156696041
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)propan-1-one
CID 45278530
3-(3,4-dimethoxyphenyl)-1-(3-hydroxycyclohexa-1,5-dien-1-yl)propan-1-one
CID 91313320
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate?
The IUPAC name of [4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate (CID 14277990) is [4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate is COc1ccc(CCC(=O)c2ccc3c(OC(C)=O)ccc(OC(C)=O)c3c2)cc1OC.
What is the InChIKey of [4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate?
The InChIKey is VQQYHKOOZWJLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O7/c1-15(26)31-22-11-12-23(32-16(2)27)20-14-18(7-8-19(20)22)21(28)9-5-17-6-10-24(29-3)25(13-17)30-4/h6-8,10-14H,5,9H2,1-4H3.
What are the key properties of [4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate?
[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate has a molecular weight of 436.46 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate is sourced from PubChem (CID 14277990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).