2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate

C27H24NO4- — CID 7139755

IUPAC2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)ccc1OCCCc1ccccc1
InChIInChI=1S/C27H25NO4/c1-18-10-12-23-21(15-18)22(27(29)30)17-24(28-23)20-11-13-25(26(16-20)31-2)32-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-17H,6,9,14H2,1-2H3,(H,29,30)/p-1
InChIKeyTUVNAXRXPCJDGN-UHFFFAOYSA-M
MW426.49 g/mol
LogP4.59
Rot. Bonds8

About 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate

2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 7139755) has the molecular formula C27H24NO4- and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate
PubChem CID7139755
Molecular FormulaC27H24NO4-
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)ccc1OCCCc1ccccc1
InChIInChI=1S/C27H25NO4/c1-18-10-12-23-21(15-18)22(27(29)30)17-24(28-23)20-11-13-25(26(16-20)31-2)32-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-17H,6,9,14H2,1-2H3,(H,29,30)/p-1
InChIKeyTUVNAXRXPCJDGN-UHFFFAOYSA-M
XLogP4.59
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-4-(2-phenylethoxy)phenyl]-6-methylquinoline-4-carboxylate
CID 7139751
2-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4745196
2-(3-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4744706
2-(3-fluoro-4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 3492969
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2093536
6-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 4711644
5-methyl-2-(3-phenylpropoxy)benzaldehyde
CID 54794870
3-(3-methoxy-4-phenylmethoxyphenyl)-1-methylbenzo[f]quinoline
CID 3111565
2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-methylquinoline-4-carboxylic acid
CID 7139641
2-(2-methoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid
CID 7139738
6,7-dimethoxy-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 18073657

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate?
The IUPAC name of 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate (CID 7139755) is 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate.
What is the SMILES notation for 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate?
The canonical SMILES for 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate is COc1cc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)ccc1OCCCc1ccccc1.
What is the InChIKey of 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate?
The InChIKey is TUVNAXRXPCJDGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25NO4/c1-18-10-12-23-21(15-18)22(27(29)30)17-24(28-23)20-11-13-25(26(16-20)31-2)32-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-17H,6,9,14H2,1-2H3,(H,29,30)/p-1.
What are the key properties of 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate?
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 7139755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).