5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid

C25H35NO4 — CID 57293326

IUPAC5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid
SMILESCCN(CC)CCC(c1ccc2cc(OC)ccc2c1)C(CC1CCCO1)C(=O)O
InChIInChI=1S/C25H35NO4/c1-4-26(5-2)13-12-23(24(25(27)28)17-22-7-6-14-30-22)20-9-8-19-16-21(29-3)11-10-18(19)15-20/h8-11,15-16,22-24H,4-7,12-14,17H2,1-3H3,(H,27,28)
InChIKeySSUJBAJXPQDGAF-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.93
Rot. Bonds11

About 5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid

5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid (PubChem CID 57293326) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid.

Molecular Properties

Compound Name5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid
PubChem CID57293326
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid
SMILESCCN(CC)CCC(c1ccc2cc(OC)ccc2c1)C(CC1CCCO1)C(=O)O
InChIInChI=1S/C25H35NO4/c1-4-26(5-2)13-12-23(24(25(27)28)17-22-7-6-14-30-22)20-9-8-19-16-21(29-3)11-10-18(19)15-20/h8-11,15-16,22-24H,4-7,12-14,17H2,1-3H3,(H,27,28)
InChIKeySSUJBAJXPQDGAF-UHFFFAOYSA-N
XLogP4.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid?
The IUPAC name of 5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid (CID 57293326) is 5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid.
What is the SMILES notation for 5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid?
The canonical SMILES for 5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid is CCN(CC)CCC(c1ccc2cc(OC)ccc2c1)C(CC1CCCO1)C(=O)O.
What is the InChIKey of 5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid?
The InChIKey is SSUJBAJXPQDGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-4-26(5-2)13-12-23(24(25(27)28)17-22-7-6-14-30-22)20-9-8-19-16-21(29-3)11-10-18(19)15-20/h8-11,15-16,22-24H,4-7,12-14,17H2,1-3H3,(H,27,28).
What are the key properties of 5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid?
5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid has a molecular weight of 413.56 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-3-(6-methoxynaphthalen-2-yl)-2-(oxolan-2-ylmethyl)pentanoic acid is sourced from PubChem (CID 57293326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).