8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid

C21H24N2O2 — CID 121355497

IUPAC8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid
SMILESCc1ccnc2c1ccc1c(CCCCCCCC(=O)O)ccnc12
InChIInChI=1S/C21H24N2O2/c1-15-11-13-22-20-17(15)9-10-18-16(12-14-23-21(18)20)7-5-3-2-4-6-8-19(24)25/h9-14H,2-8H2,1H3,(H,24,25)
InChIKeyHNMSQBPWSXBIKG-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.06
Rot. Bonds8

About 8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid

8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid (PubChem CID 121355497) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid.

Molecular Properties

Compound Name8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid
PubChem CID121355497
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid
SMILESCc1ccnc2c1ccc1c(CCCCCCCC(=O)O)ccnc12
InChIInChI=1S/C21H24N2O2/c1-15-11-13-22-20-17(15)9-10-18-16(12-14-23-21(18)20)7-5-3-2-4-6-8-19(24)25/h9-14H,2-8H2,1H3,(H,24,25)
InChIKeyHNMSQBPWSXBIKG-UHFFFAOYSA-N
XLogP5.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,7-dihexyl-1,10-phenanthroline
CID 10904194
4-methylquinoline-8-carboxylic acid
CID 12597844
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid
CID 15667429
9-(3-methylfuran-2-yl)nonanoic acid
CID 18795097
7-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]heptanoic acid
CID 121355475
4-tridecylquinolin-8-ol
CID 102274119
dodecanedioic acid;1,4-xylene
CID 66586315
18-quinolin-8-yloctadec-9-enoic acid
CID 57187183
18-[2-(18-amino-18-oxooctadecyl)-3,6-dimethylphenyl]octadecanoic acid
CID 69051285
tri(propan-2-yloxy)-[4-[7-[4-tri(propan-2-yloxy)silylbutyl]-1,10-phenanthrolin-4-yl]butyl]silane
CID 162392866
9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid
CID 151072261

Frequently Asked Questions

What is the IUPAC name of 8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid?
The IUPAC name of 8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid (CID 121355497) is 8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid.
What is the SMILES notation for 8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid?
The canonical SMILES for 8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid is Cc1ccnc2c1ccc1c(CCCCCCCC(=O)O)ccnc12.
What is the InChIKey of 8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid?
The InChIKey is HNMSQBPWSXBIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-11-13-22-20-17(15)9-10-18-16(12-14-23-21(18)20)7-5-3-2-4-6-8-19(24)25/h9-14H,2-8H2,1H3,(H,24,25).
What are the key properties of 8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid?
8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid has a molecular weight of 336.44 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid is sourced from PubChem (CID 121355497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).