[4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate

C28H26O5 — CID 89034844

IUPAC[4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)Oc3ccc(CCc4cc(O)cc(O)c4)cc3)ccc2c1
InChIInChI=1S/C28H26O5/c1-18(21-7-8-23-16-27(32-2)12-9-22(23)15-21)28(31)33-26-10-5-19(6-11-26)3-4-20-13-24(29)17-25(30)14-20/h5-18,29-30H,3-4H2,1-2H3
InChIKeyWBDDCHGQLYVHCC-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.75
Rot. Bonds7

About [4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate

[4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 89034844) has the molecular formula C28H26O5 and a molecular weight of 442.51 g/mol. Its IUPAC name is [4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID89034844
Molecular FormulaC28H26O5
Molecular Weight442.51 g/mol
Exact Mass442.18
IUPAC Name[4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)Oc3ccc(CCc4cc(O)cc(O)c4)cc3)ccc2c1
InChIInChI=1S/C28H26O5/c1-18(21-7-8-23-16-27(32-2)12-9-22(23)15-21)28(31)33-26-10-5-19(6-11-26)3-4-20-13-24(29)17-25(30)14-20/h5-18,29-30H,3-4H2,1-2H3
InChIKeyWBDDCHGQLYVHCC-UHFFFAOYSA-N
XLogP5.75
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-ethyl-5-hydroxyphenyl) (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 89034845
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102519033
3,5-bis[2-(4-methoxyphenyl)ethyl]phenol
CID 172870864
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 84881337
naphthalen-1-yl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104194
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate (CID 89034844) is [4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)Oc3ccc(CCc4cc(O)cc(O)c4)cc3)ccc2c1.
What is the InChIKey of [4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is WBDDCHGQLYVHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5/c1-18(21-7-8-23-16-27(32-2)12-9-22(23)15-21)28(31)33-26-10-5-19(6-11-26)3-4-20-13-24(29)17-25(30)14-20/h5-18,29-30H,3-4H2,1-2H3.
What are the key properties of [4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
[4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 442.51 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 89034844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).