2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid

C30H26N2O4 — CID 58948679

IUPAC2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid
SMILESN#Cc1ccc2cc(OCCCCCOc3ccc4c5ccccc5n(CC(=O)O)c4c3)ccc2c1
InChIInChI=1S/C30H26N2O4/c31-19-21-8-9-23-17-24(11-10-22(23)16-21)35-14-4-1-5-15-36-25-12-13-27-26-6-2-3-7-28(26)32(20-30(33)34)29(27)18-25/h2-3,6-13,16-18H,1,4-5,14-15,20H2,(H,33,34)
InChIKeyLQLRVBLUAXOLHU-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.53
Rot. Bonds10

About 2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid

2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid (PubChem CID 58948679) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid
PubChem CID58948679
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid
SMILESN#Cc1ccc2cc(OCCCCCOc3ccc4c5ccccc5n(CC(=O)O)c4c3)ccc2c1
InChIInChI=1S/C30H26N2O4/c31-19-21-8-9-23-17-24(11-10-22(23)16-21)35-14-4-1-5-15-36-25-12-13-27-26-6-2-3-7-28(26)32(20-30(33)34)29(27)18-25/h2-3,6-13,16-18H,1,4-5,14-15,20H2,(H,33,34)
InChIKeyLQLRVBLUAXOLHU-UHFFFAOYSA-N
XLogP6.53
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid?
The IUPAC name of 2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid (CID 58948679) is 2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid is N#Cc1ccc2cc(OCCCCCOc3ccc4c5ccccc5n(CC(=O)O)c4c3)ccc2c1.
What is the InChIKey of 2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid?
The InChIKey is LQLRVBLUAXOLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c31-19-21-8-9-23-17-24(11-10-22(23)16-21)35-14-4-1-5-15-36-25-12-13-27-26-6-2-3-7-28(26)32(20-30(33)34)29(27)18-25/h2-3,6-13,16-18H,1,4-5,14-15,20H2,(H,33,34).
What are the key properties of 2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid?
2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid has a molecular weight of 478.55 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid is sourced from PubChem (CID 58948679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).