(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate

C22H28O5 — CID 68873086

IUPAC(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)Oc2cc(C(C)C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C22H28O5/c1-14(2)17-9-7-15(3)18(13-17)27-21(23)10-8-16-11-19(24-4)22(26-6)20(12-16)25-5/h7,9,11-14H,8,10H2,1-6H3
InChIKeyPBTHUZBZBBNFJA-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.68
Rot. Bonds8

About (2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate

(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 68873086) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID68873086
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)Oc2cc(C(C)C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C22H28O5/c1-14(2)17-9-7-15(3)18(13-17)27-21(23)10-8-16-11-19(24-4)22(26-6)20(12-16)25-5/h7,9,11-14H,8,10H2,1-6H3
InChIKeyPBTHUZBZBBNFJA-UHFFFAOYSA-N
XLogP4.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019241
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641
naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2677389
(2-methyl-5-propan-2-ylphenyl) 2-aminoacetate;hydrochloride
CID 140833472
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55595817
[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 16525175
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776550
(2-methyl-5-propan-2-ylphenyl) 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 142294967
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 42966353
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of (2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate (CID 68873086) is (2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for (2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for (2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)Oc2cc(C(C)C)ccc2C)cc(OC)c1OC.
What is the InChIKey of (2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is PBTHUZBZBBNFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-14(2)17-9-7-15(3)18(13-17)27-21(23)10-8-16-11-19(24-4)22(26-6)20(12-16)25-5/h7,9,11-14H,8,10H2,1-6H3.
What are the key properties of (2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate?
(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 372.46 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 68873086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).