8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid

C33H44ClNO4 — CID 174816014

IUPAC8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cc(CCCCCCCC)ccc1C(=O)O.Clc1cccc2cccnc12
InChIInChI=1S/C24H38O4.C9H6ClN/c1-3-5-7-9-11-13-15-20-16-17-21(23(25)26)22(19-20)24(27)28-18-14-12-10-8-6-4-2;10-8-5-1-3-7-4-2-6-11-9(7)8/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);1-6H
InChIKeyKZZDZJYMWADRIH-UHFFFAOYSA-N
MW554.17 g/mol
LogP9.69
Rot. Bonds16

About 8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid

8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid (PubChem CID 174816014) has the molecular formula C33H44ClNO4 and a molecular weight of 554.17 g/mol. Its IUPAC name is 8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid.

Molecular Properties

Compound Name8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid
PubChem CID174816014
Molecular FormulaC33H44ClNO4
Molecular Weight554.17 g/mol
Exact Mass553.30
IUPAC Name8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cc(CCCCCCCC)ccc1C(=O)O.Clc1cccc2cccnc12
InChIInChI=1S/C24H38O4.C9H6ClN/c1-3-5-7-9-11-13-15-20-16-17-21(23(25)26)22(19-20)24(27)28-18-14-12-10-8-6-4-2;10-8-5-1-3-7-4-2-6-11-9(7)8/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);1-6H
InChIKeyKZZDZJYMWADRIH-UHFFFAOYSA-N
XLogP9.69
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.17
LogP ≤ 59.69
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

6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid
CID 174816017
1H-indole;2-octoxycarbonyl-4-octylbenzoic acid
CID 175298414
2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174516879
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid
CID 174894670
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
2-octoxycarbonyl-6-octylbenzoic acid;quinoline
CID 174950139
nonyl 2-amino-3-chlorobenzoate
CID 115547766
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
CID 159562956
2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91731823

Frequently Asked Questions

What is the IUPAC name of 8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid?
The IUPAC name of 8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid (CID 174816014) is 8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid.
What is the SMILES notation for 8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid?
The canonical SMILES for 8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid is CCCCCCCCOC(=O)c1cc(CCCCCCCC)ccc1C(=O)O.Clc1cccc2cccnc12.
What is the InChIKey of 8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid?
The InChIKey is KZZDZJYMWADRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C9H6ClN/c1-3-5-7-9-11-13-15-20-16-17-21(23(25)26)22(19-20)24(27)28-18-14-12-10-8-6-4-2;10-8-5-1-3-7-4-2-6-11-9(7)8/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);1-6H.
What are the key properties of 8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid?
8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid has a molecular weight of 554.17 g/mol, XLogP of 9.69, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid is sourced from PubChem (CID 174816014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).