methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate

C23H23NO4 — CID 44579260

IUPACmethyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIInChI=1S/C23H23NO4/c1-15(25)24-10-9-18-13-20(12-17-7-8-21(27-2)14-22(17)18)16-5-4-6-19(11-16)23(26)28-3/h4-8,11-14H,9-10H2,1-3H3,(H,24,25)
InChIKeyVADTZBHHWHUOCA-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.98
Rot. Bonds6

About methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate

methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate (PubChem CID 44579260) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate
PubChem CID44579260
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namemethyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIInChI=1S/C23H23NO4/c1-15(25)24-10-9-18-13-20(12-17-7-8-21(27-2)14-22(17)18)16-5-4-6-19(11-16)23(26)28-3/h4-8,11-14H,9-10H2,1-3H3,(H,24,25)
InChIKeyVADTZBHHWHUOCA-UHFFFAOYSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate?
The IUPAC name of methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate (CID 44579260) is methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate?
The canonical SMILES for methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate is COC(=O)c1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1.
What is the InChIKey of methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate?
The InChIKey is VADTZBHHWHUOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15(25)24-10-9-18-13-20(12-17-7-8-21(27-2)14-22(17)18)16-5-4-6-19(11-16)23(26)28-3/h4-8,11-14H,9-10H2,1-3H3,(H,24,25).
What are the key properties of methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate?
methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-acetamidoethyl)-6-methoxynaphthalen-2-yl]benzoate is sourced from PubChem (CID 44579260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).