4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid

C26H35NO3 — CID 10294971

IUPAC4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid
SMILESCCCCCC(COc1ccc(C(=O)O)cc1)c1ccc2c(c1)N(C)CCC2(C)C
InChIInChI=1S/C26H35NO3/c1-5-6-7-8-21(18-30-22-12-9-19(10-13-22)25(28)29)20-11-14-23-24(17-20)27(4)16-15-26(23,2)3/h9-14,17,21H,5-8,15-16,18H2,1-4H3,(H,28,29)
InChIKeyCPEAOIDQOQSMJM-UHFFFAOYSA-N
MW409.57 g/mol
LogP6.25
Rot. Bonds9

About 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid

4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid (PubChem CID 10294971) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid
PubChem CID10294971
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid
SMILESCCCCCC(COc1ccc(C(=O)O)cc1)c1ccc2c(c1)N(C)CCC2(C)C
InChIInChI=1S/C26H35NO3/c1-5-6-7-8-21(18-30-22-12-9-19(10-13-22)25(28)29)20-11-14-23-24(17-20)27(4)16-15-26(23,2)3/h9-14,17,21H,5-8,15-16,18H2,1-4H3,(H,28,29)
InChIKeyCPEAOIDQOQSMJM-UHFFFAOYSA-N
XLogP6.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid?
The IUPAC name of 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid (CID 10294971) is 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid?
The canonical SMILES for 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid is CCCCCC(COc1ccc(C(=O)O)cc1)c1ccc2c(c1)N(C)CCC2(C)C.
What is the InChIKey of 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid?
The InChIKey is CPEAOIDQOQSMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-5-6-7-8-21(18-30-22-12-9-19(10-13-22)25(28)29)20-11-14-23-24(17-20)27(4)16-15-26(23,2)3/h9-14,17,21H,5-8,15-16,18H2,1-4H3,(H,28,29).
What are the key properties of 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid?
4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid has a molecular weight of 409.57 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid is sourced from PubChem (CID 10294971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).