2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid

C30H31NO5 — CID 18007928

IUPAC2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid
SMILESCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CC(=O)O)c4c3)cc12
InChIInChI=1S/C30H31NO5/c1-21(32)31-15-14-24-8-4-6-22-10-12-26(19-28(22)24)35-16-2-3-17-36-27-13-11-23-7-5-9-25(18-30(33)34)29(23)20-27/h4-13,19-20H,2-3,14-18H2,1H3,(H,31,32)(H,33,34)
InChIKeyOOVFIDWYBPNEFX-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.54
Rot. Bonds12

About 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid

2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid (PubChem CID 18007928) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid
PubChem CID18007928
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid
SMILESCC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CC(=O)O)c4c3)cc12
InChIInChI=1S/C30H31NO5/c1-21(32)31-15-14-24-8-4-6-22-10-12-26(19-28(22)24)35-16-2-3-17-36-27-13-11-23-7-5-9-25(18-30(33)34)29(23)20-27/h4-13,19-20H,2-3,14-18H2,1H3,(H,31,32)(H,33,34)
InChIKeyOOVFIDWYBPNEFX-UHFFFAOYSA-N
XLogP5.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid (CID 18007928) is 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid is CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CC(=O)O)c4c3)cc12.
What is the InChIKey of 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid?
The InChIKey is OOVFIDWYBPNEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-21(32)31-15-14-24-8-4-6-22-10-12-26(19-28(22)24)35-16-2-3-17-36-27-13-11-23-7-5-9-25(18-30(33)34)29(23)20-27/h4-13,19-20H,2-3,14-18H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid?
2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid has a molecular weight of 485.58 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 18007928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).