9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid

C26H27NO4 — CID 139882504

IUPAC9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid
SMILESCc1c(C=CCCCCCCC(=O)O)nc2ccccc2c1OC(=O)c1ccccc1
InChIInChI=1S/C26H27NO4/c1-19-22(16-9-4-2-3-5-10-18-24(28)29)27-23-17-12-11-15-21(23)25(19)31-26(30)20-13-7-6-8-14-20/h6-9,11-17H,2-5,10,18H2,1H3,(H,28,29)
InChIKeyCLNXCRJQDLTEKM-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.20
Rot. Bonds10

About 9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid

9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid (PubChem CID 139882504) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid.

Molecular Properties

Compound Name9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid
PubChem CID139882504
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid
SMILESCc1c(C=CCCCCCCC(=O)O)nc2ccccc2c1OC(=O)c1ccccc1
InChIInChI=1S/C26H27NO4/c1-19-22(16-9-4-2-3-5-10-18-24(28)29)27-23-17-12-11-15-21(23)25(19)31-26(30)20-13-7-6-8-14-20/h6-9,11-17H,2-5,10,18H2,1H3,(H,28,29)
InChIKeyCLNXCRJQDLTEKM-UHFFFAOYSA-N
XLogP6.20
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.20
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

[3-methyl-2-[(E)-non-1-enyl]quinolin-4-yl] acetate
CID 15007050
(Z)-7-(2-methylphenyl)hept-6-enoic acid
CID 175666421
(E)-19-(2-hydroxyphenyl)nonadec-18-enoic acid
CID 58721548
11-(4-pentylnaphthalen-1-yl)undec-10-enoic acid
CID 175923096
24-oxo-24-phenoxytetracos-22-enoic acid
CID 139682772
(E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid
CID 68853969
11-acridin-9-ylundecanoic acid
CID 10737446
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
CID 82293705
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
9-(furan-2-yl)non-8-enoic acid
CID 54107974
(E)-6-(1-methoxy-3-methylnaphthalen-2-yl)hex-5-enoic acid
CID 18979272

Frequently Asked Questions

What is the IUPAC name of 9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid?
The IUPAC name of 9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid (CID 139882504) is 9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid.
What is the SMILES notation for 9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid?
The canonical SMILES for 9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid is Cc1c(C=CCCCCCCC(=O)O)nc2ccccc2c1OC(=O)c1ccccc1.
What is the InChIKey of 9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid?
The InChIKey is CLNXCRJQDLTEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-19-22(16-9-4-2-3-5-10-18-24(28)29)27-23-17-12-11-15-21(23)25(19)31-26(30)20-13-7-6-8-14-20/h6-9,11-17H,2-5,10,18H2,1H3,(H,28,29).
What are the key properties of 9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid?
9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid has a molecular weight of 417.51 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid is sourced from PubChem (CID 139882504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).