2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid

C30H28O6 — CID 123611050

IUPAC2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid
SMILESCOc1ccc2ccc(OC)c(Cc3ccc(OC(C)=O)cc3)c2c1Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C30H28O6/c1-19(31)36-24-12-8-21(9-13-24)17-26-28(35-3)15-11-23-10-14-27(34-2)25(30(23)26)16-20-4-6-22(7-5-20)18-29(32)33/h4-15H,16-18H2,1-3H3,(H,32,33)
InChIKeyDAHFEEWDIZBABA-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.59
Rot. Bonds9

About 2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid

2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid (PubChem CID 123611050) has the molecular formula C30H28O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid
PubChem CID123611050
Molecular FormulaC30H28O6
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Name2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid
SMILESCOc1ccc2ccc(OC)c(Cc3ccc(OC(C)=O)cc3)c2c1Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C30H28O6/c1-19(31)36-24-12-8-21(9-13-24)17-26-28(35-3)15-11-23-10-14-27(34-2)25(30(23)26)16-20-4-6-22(7-5-20)18-29(32)33/h4-15H,16-18H2,1-3H3,(H,32,33)
InChIKeyDAHFEEWDIZBABA-UHFFFAOYSA-N
XLogP5.59
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
2-[4-(trideuteriomethoxy)phenyl]acetic acid
CID 177182175
2-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetic acid
CID 176513640
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
(6-benzylnaphthalen-2-yl) acetate
CID 132602814
3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid
CID 11289635
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206
(4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid
CID 174987996
2-(4-carbamoyloxyphenyl)acetic acid
CID 54293995
(3,4-dimethoxyphenyl) acetate
CID 593001

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid (CID 123611050) is 2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid is COc1ccc2ccc(OC)c(Cc3ccc(OC(C)=O)cc3)c2c1Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid?
The InChIKey is DAHFEEWDIZBABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O6/c1-19(31)36-24-12-8-21(9-13-24)17-26-28(35-3)15-11-23-10-14-27(34-2)25(30(23)26)16-20-4-6-22(7-5-20)18-29(32)33/h4-15H,16-18H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid?
2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid has a molecular weight of 484.55 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[(4-acetyloxyphenyl)methyl]-2,7-dimethoxynaphthalen-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 123611050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).