2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate

C22H28O7 — CID 142654793

IUPAC2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate
SMILESCOc1c(C)c(Cc2ccc(OCCOC(C)=O)cc2)c(OC)c(OC)c1OC
InChIInChI=1S/C22H28O7/c1-14-18(20(25-4)22(27-6)21(26-5)19(14)24-3)13-16-7-9-17(10-8-16)29-12-11-28-15(2)23/h7-10H,11-13H2,1-6H3
InChIKeyAFYMQNOSCMXPJN-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.56
Rot. Bonds10

About 2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate

2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate (PubChem CID 142654793) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate
PubChem CID142654793
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate
SMILESCOc1c(C)c(Cc2ccc(OCCOC(C)=O)cc2)c(OC)c(OC)c1OC
InChIInChI=1S/C22H28O7/c1-14-18(20(25-4)22(27-6)21(26-5)19(14)24-3)13-16-7-9-17(10-8-16)29-12-11-28-15(2)23/h7-10H,11-13H2,1-6H3
InChIKeyAFYMQNOSCMXPJN-UHFFFAOYSA-N
XLogP3.56
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetramethoxy-5-[(4-methoxyphenyl)methyl]-6-methylbenzene
CID 142654799
2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate
CID 67511513
2-[4-(4-methylbenzoyl)phenoxy]ethyl acetate
CID 141354412
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate
CID 126731074
(2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide
CID 146665945
3-[4-(methoxymethoxy)phenyl]propyl acetate
CID 10490110
(4-propoxyphenyl)methyl acetate
CID 150263336
[3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate
CID 118047643
2-[4-[4-[2,3-dimethoxy-4-(4-propylphenyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 145389660
(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid
CID 10617123
2-[4-(acetyloxymethyl)phenoxy]ethylcarbamic acid
CID 56998010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate (CID 142654793) is 2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate is COc1c(C)c(Cc2ccc(OCCOC(C)=O)cc2)c(OC)c(OC)c1OC.
What is the InChIKey of 2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate?
The InChIKey is AFYMQNOSCMXPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7/c1-14-18(20(25-4)22(27-6)21(26-5)19(14)24-3)13-16-7-9-17(10-8-16)29-12-11-28-15(2)23/h7-10H,11-13H2,1-6H3.
What are the key properties of 2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate?
2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate has a molecular weight of 404.46 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate is sourced from PubChem (CID 142654793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).