2-octoxycarbonyl-6-octylbenzoic acid;quinoline

C33H45NO4 — CID 174950139

IUPAC2-octoxycarbonyl-6-octylbenzoic acid;quinoline
SMILESCCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.c1ccc2ncccc2c1
InChIInChI=1S/C24H38O4.C9H7N/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;1-2-6-9-8(4-1)5-3-7-10-9/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-7H
InChIKeyFDWCJHFUOASVGY-UHFFFAOYSA-N
MW519.73 g/mol
LogP9.04
Rot. Bonds16

About 2-octoxycarbonyl-6-octylbenzoic acid;quinoline

2-octoxycarbonyl-6-octylbenzoic acid;quinoline (PubChem CID 174950139) has the molecular formula C33H45NO4 and a molecular weight of 519.73 g/mol. Its IUPAC name is 2-octoxycarbonyl-6-octylbenzoic acid;quinoline.

Molecular Properties

Compound Name2-octoxycarbonyl-6-octylbenzoic acid;quinoline
PubChem CID174950139
Molecular FormulaC33H45NO4
Molecular Weight519.73 g/mol
Exact Mass519.33
IUPAC Name2-octoxycarbonyl-6-octylbenzoic acid;quinoline
SMILESCCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.c1ccc2ncccc2c1
InChIInChI=1S/C24H38O4.C9H7N/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;1-2-6-9-8(4-1)5-3-7-10-9/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-7H
InChIKeyFDWCJHFUOASVGY-UHFFFAOYSA-N
XLogP9.04
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-octoxycarbonyl-6-octylbenzoic acid;quinoline with MolForge

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

Launch Full Analysis

Related Compounds

2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
2-octoxycarbonyl-3-octylbenzoic acid;pyrene
CID 174648073
3-octoxycarbonylphthalic acid
CID 141109904
deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
CID 174502167
1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid
CID 174596145
2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene
CID 174298718
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate
CID 175761932

Frequently Asked Questions

What is the IUPAC name of 2-octoxycarbonyl-6-octylbenzoic acid;quinoline?
The IUPAC name of 2-octoxycarbonyl-6-octylbenzoic acid;quinoline (CID 174950139) is 2-octoxycarbonyl-6-octylbenzoic acid;quinoline.
What is the SMILES notation for 2-octoxycarbonyl-6-octylbenzoic acid;quinoline?
The canonical SMILES for 2-octoxycarbonyl-6-octylbenzoic acid;quinoline is CCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.c1ccc2ncccc2c1.
What is the InChIKey of 2-octoxycarbonyl-6-octylbenzoic acid;quinoline?
The InChIKey is FDWCJHFUOASVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C9H7N/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;1-2-6-9-8(4-1)5-3-7-10-9/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-7H.
What are the key properties of 2-octoxycarbonyl-6-octylbenzoic acid;quinoline?
2-octoxycarbonyl-6-octylbenzoic acid;quinoline has a molecular weight of 519.73 g/mol, XLogP of 9.04, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxycarbonyl-6-octylbenzoic acid;quinoline is sourced from PubChem (CID 174950139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).