naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate

C22H22O5 — CID 8779641

IUPACnaphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)Oc2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C22H22O5/c1-24-19-13-15(14-20(25-2)22(19)26-3)11-12-21(23)27-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,13-14H,11-12H2,1-3H3
InChIKeyMAVVOAGMDHZKHX-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.40
Rot. Bonds7

About naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate

naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 8779641) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namenaphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID8779641
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Namenaphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)Oc2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C22H22O5/c1-24-19-13-15(14-20(25-2)22(19)26-3)11-12-21(23)27-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,13-14H,11-12H2,1-3H3
InChIKeyMAVVOAGMDHZKHX-UHFFFAOYSA-N
XLogP4.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.40
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

naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2677389
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019343
(2-methoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8778510
(2,3-dimethoxyphenyl) 3-aminopropanoate
CID 94259654
dinaphthalen-1-yl dodecanedioate
CID 14512922
(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
CID 68873086
naphthalen-1-yl 2-methoxyacetate
CID 19894343
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate (CID 8779641) is naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)Oc2cccc3ccccc23)cc(OC)c1OC.
What is the InChIKey of naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is MAVVOAGMDHZKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-24-19-13-15(14-20(25-2)22(19)26-3)11-12-21(23)27-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate?
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 366.41 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 8779641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).