naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate

C22H22O5 — CID 2677389

IUPACnaphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)Oc2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C22H22O5/c1-24-19-12-15(13-20(25-2)22(19)26-3)8-11-21(23)27-18-10-9-16-6-4-5-7-17(16)14-18/h4-7,9-10,12-14H,8,11H2,1-3H3
InChIKeyYQPCTUKWTGQJEW-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.40
Rot. Bonds7

About naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate

naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 2677389) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID2677389
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Namenaphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)Oc2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C22H22O5/c1-24-19-12-15(13-20(25-2)22(19)26-3)8-11-21(23)27-18-10-9-16-6-4-5-7-17(16)14-18/h4-7,9-10,12-14H,8,11H2,1-3H3
InChIKeyYQPCTUKWTGQJEW-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-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
2-[3-(3,4,5-trimethoxyphenyl)propyl]naphthalene
CID 44609839
3-(4-methoxyphenyl)propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 11292180
naphthalen-2-yl 2-(2-methoxyphenoxy)acetate
CID 7926826
naphthalen-2-yl 3-aminopropanoate
CID 82113672
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
CID 68873086
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019343
naphthalen-2-yl 3-sulfanylpropanoate
CID 169079274
(4-phenylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7926501
naphthalen-2-yl 4-bromobutanoate
CID 532375

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate (CID 2677389) is naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)Oc2ccc3ccccc3c2)cc(OC)c1OC.
What is the InChIKey of naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is YQPCTUKWTGQJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-24-19-12-15(13-20(25-2)22(19)26-3)8-11-21(23)27-18-10-9-16-6-4-5-7-17(16)14-18/h4-7,9-10,12-14H,8,11H2,1-3H3.
What are the key properties of naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate?
naphthalen-2-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-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 2677389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).