methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate

C25H26O5 — CID 140993296

IUPACmethyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate
SMILESCCc1c(OC)ccc2ccc(C(O)CCC(=O)c3ccc(C(=O)OC)cc3)cc12
InChIInChI=1S/C25H26O5/c1-4-20-21-15-19(10-5-16(21)11-14-24(20)29-2)23(27)13-12-22(26)17-6-8-18(9-7-17)25(28)30-3/h5-11,14-15,23,27H,4,12-13H2,1-3H3
InChIKeyJWSCTMLARTVTDJ-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.89
Rot. Bonds8

About methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate

methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate (PubChem CID 140993296) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate
PubChem CID140993296
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Namemethyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate
SMILESCCc1c(OC)ccc2ccc(C(O)CCC(=O)c3ccc(C(=O)OC)cc3)cc12
InChIInChI=1S/C25H26O5/c1-4-20-21-15-19(10-5-16(21)11-14-24(20)29-2)23(27)13-12-22(26)17-6-8-18(9-7-17)25(28)30-3/h5-11,14-15,23,27H,4,12-13H2,1-3H3
InChIKeyJWSCTMLARTVTDJ-UHFFFAOYSA-N
XLogP4.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate?
The IUPAC name of methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate (CID 140993296) is methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate.
What is the SMILES notation for methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate?
The canonical SMILES for methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate is CCc1c(OC)ccc2ccc(C(O)CCC(=O)c3ccc(C(=O)OC)cc3)cc12.
What is the InChIKey of methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate?
The InChIKey is JWSCTMLARTVTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-4-20-21-15-19(10-5-16(21)11-14-24(20)29-2)23(27)13-12-22(26)17-6-8-18(9-7-17)25(28)30-3/h5-11,14-15,23,27H,4,12-13H2,1-3H3.
What are the key properties of methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate?
methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate has a molecular weight of 406.48 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(8-ethyl-7-methoxynaphthalen-2-yl)-4-hydroxybutanoyl]benzoate is sourced from PubChem (CID 140993296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).