6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid

C33H43F2NO4 — CID 174816017

IUPAC6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cc(CCCCCCCC)ccc1C(=O)O.Fc1cc2cccnc2cc1F
InChIInChI=1S/C24H38O4.C9H5F2N/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;10-7-4-6-2-1-3-12-9(6)5-8(7)11/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);1-5H
InChIKeyBNYSAIVVRYSHEE-UHFFFAOYSA-N
MW555.71 g/mol
LogP9.32
Rot. Bonds16

About 6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid

6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid (PubChem CID 174816017) has the molecular formula C33H43F2NO4 and a molecular weight of 555.71 g/mol. Its IUPAC name is 6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid.

Molecular Properties

Compound Name6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid
PubChem CID174816017
Molecular FormulaC33H43F2NO4
Molecular Weight555.71 g/mol
Exact Mass555.32
IUPAC Name6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cc(CCCCCCCC)ccc1C(=O)O.Fc1cc2cccnc2cc1F
InChIInChI=1S/C24H38O4.C9H5F2N/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;10-7-4-6-2-1-3-12-9(6)5-8(7)11/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);1-5H
InChIKeyBNYSAIVVRYSHEE-UHFFFAOYSA-N
XLogP9.32
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 59.32
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

8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid
CID 174816014
1H-indole;2-octoxycarbonyl-4-octylbenzoic acid
CID 175298414
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174516879
2-fluoro-4-nonylbenzoic acid
CID 57292315
2-octoxycarbonyl-6-octylbenzoic acid;quinoline
CID 174950139
3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid
CID 174894670
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 91720074
dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
CID 159562956
4-decoxycarbonylphthalic acid
CID 22757980

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid?
The IUPAC name of 6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid (CID 174816017) is 6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid.
What is the SMILES notation for 6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid?
The canonical SMILES for 6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid is CCCCCCCCOC(=O)c1cc(CCCCCCCC)ccc1C(=O)O.Fc1cc2cccnc2cc1F.
What is the InChIKey of 6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid?
The InChIKey is BNYSAIVVRYSHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C9H5F2N/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;10-7-4-6-2-1-3-12-9(6)5-8(7)11/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);1-5H.
What are the key properties of 6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid?
6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid has a molecular weight of 555.71 g/mol, XLogP of 9.32, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid is sourced from PubChem (CID 174816017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).