[2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate

C23H25NO6 — CID 87787345

IUPAC[2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate
SMILESCOCCCc1cc(OC(=O)c2ccnc3ccccc23)c(OC)c(OC)c1OC
InChIInChI=1S/C23H25NO6/c1-26-13-7-8-15-14-19(21(28-3)22(29-4)20(15)27-2)30-23(25)17-11-12-24-18-10-6-5-9-16(17)18/h5-6,9-12,14H,7-8,13H2,1-4H3
InChIKeyMFMVGLKVSMKMHD-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.06
Rot. Bonds9

About [2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate

[2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate (PubChem CID 87787345) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate.

Molecular Properties

Compound Name[2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate
PubChem CID87787345
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate
SMILESCOCCCc1cc(OC(=O)c2ccnc3ccccc23)c(OC)c(OC)c1OC
InChIInChI=1S/C23H25NO6/c1-26-13-7-8-15-14-19(21(28-3)22(29-4)20(15)27-2)30-23(25)17-11-12-24-18-10-6-5-9-16(17)18/h5-6,9-12,14H,7-8,13H2,1-4H3
InChIKeyMFMVGLKVSMKMHD-UHFFFAOYSA-N
XLogP4.06
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1H-indol-3-yl quinoline-4-carboxylate
CID 154449060
4-methoxy-2-methyl-1-quinolin-4-ylbutan-1-one
CID 105131611
2-naphthalen-1-ylethyl quinoline-4-carboxylate
CID 127257422
2-ethenoxyethyl quinoline-4-carboxylate
CID 75521590
1-(2-methoxyphenyl)-2-quinolin-4-ylethanone
CID 11380387
N-(3-methoxypropyl)quinoline-5-carboxamide
CID 51075711
4-(3-methoxypropoxy)quinoline-2-carboxylic acid
CID 55184879
(5-methoxy-3-pyridinyl)-quinolin-4-ylmethanone
CID 105123960
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
N-(3-chloro-4-methoxybutyl)quinoline-4-carboxamide
CID 106244397
N-(4-chloro-2,5-dimethoxyphenyl)quinoline-4-carboxamide
CID 78813029
(3-methoxyphenyl)-quinolin-4-ylmethanone
CID 86811128

Frequently Asked Questions

What is the IUPAC name of [2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate?
The IUPAC name of [2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate (CID 87787345) is [2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate.
What is the SMILES notation for [2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate?
The canonical SMILES for [2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate is COCCCc1cc(OC(=O)c2ccnc3ccccc23)c(OC)c(OC)c1OC.
What is the InChIKey of [2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate?
The InChIKey is MFMVGLKVSMKMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-26-13-7-8-15-14-19(21(28-3)22(29-4)20(15)27-2)30-23(25)17-11-12-24-18-10-6-5-9-16(17)18/h5-6,9-12,14H,7-8,13H2,1-4H3.
What are the key properties of [2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate?
[2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-trimethoxy-5-(3-methoxypropyl)phenyl] quinoline-4-carboxylate is sourced from PubChem (CID 87787345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).