2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid

C25H29NO4 — CID 174451431

IUPAC2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid
SMILESCc1cccc(CCOCCCCCOCc2ccc3ccccc3n2)c1C(=O)O
InChIInChI=1S/C25H29NO4/c1-19-8-7-10-21(24(19)25(27)28)14-17-29-15-5-2-6-16-30-18-22-13-12-20-9-3-4-11-23(20)26-22/h3-4,7-13H,2,5-6,14-18H2,1H3,(H,27,28)
InChIKeyUAQDFJUEAHUHNH-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.19
Rot. Bonds12

About 2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid

2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid (PubChem CID 174451431) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid
PubChem CID174451431
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid
SMILESCc1cccc(CCOCCCCCOCc2ccc3ccccc3n2)c1C(=O)O
InChIInChI=1S/C25H29NO4/c1-19-8-7-10-21(24(19)25(27)28)14-17-29-15-5-2-6-16-30-18-22-13-12-20-9-3-4-11-23(20)26-22/h3-4,7-13H,2,5-6,14-18H2,1H3,(H,27,28)
InChIKeyUAQDFJUEAHUHNH-UHFFFAOYSA-N
XLogP5.19
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid
CID 157213046
methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate
CID 18008059
2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid
CID 22241421
2-(dodecoxymethyl)quinoline
CID 14754989
2-methyl-6-[[3-(quinolin-2-ylmethyl)imidazol-4-yl]methoxymethyl]benzoic acid
CID 21014301
2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid
CID 68592642
5-[[5-(quinolin-2-ylmethoxymethyl)furan-2-yl]methoxy]pentan-2-one
CID 20597909
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
5-[[5-(quinolin-2-ylmethoxymethyl)furan-2-yl]methoxy]pent-1-en-2-ol
CID 142024751
2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
CID 22241263
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid?
The IUPAC name of 2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid (CID 174451431) is 2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid is Cc1cccc(CCOCCCCCOCc2ccc3ccccc3n2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid?
The InChIKey is UAQDFJUEAHUHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-19-8-7-10-21(24(19)25(27)28)14-17-29-15-5-2-6-16-30-18-22-13-12-20-9-3-4-11-23(20)26-22/h3-4,7-13H,2,5-6,14-18H2,1H3,(H,27,28).
What are the key properties of 2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid?
2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid has a molecular weight of 407.51 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid is sourced from PubChem (CID 174451431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).