4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid

C24H23NO3 — CID 150222270

IUPAC4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid
SMILESCCCC(C)C#Cc1cc(C(=O)O)nc2c(OCc3ccccc3)cccc12
InChIInChI=1S/C24H23NO3/c1-3-8-17(2)13-14-19-15-21(24(26)27)25-23-20(19)11-7-12-22(23)28-16-18-9-5-4-6-10-18/h4-7,9-12,15,17H,3,8,16H2,1-2H3,(H,26,27)
InChIKeyFTSQPXALLQOYEM-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.30
Rot. Bonds6

About 4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid

4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid (PubChem CID 150222270) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid
PubChem CID150222270
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid
SMILESCCCC(C)C#Cc1cc(C(=O)O)nc2c(OCc3ccccc3)cccc12
InChIInChI=1S/C24H23NO3/c1-3-8-17(2)13-14-19-15-21(24(26)27)25-23-20(19)11-7-12-22(23)28-16-18-9-5-4-6-10-18/h4-7,9-12,15,17H,3,8,16H2,1-2H3,(H,26,27)
InChIKeyFTSQPXALLQOYEM-UHFFFAOYSA-N
XLogP5.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate
CID 10225596
4,8-bis(phenylmethoxy)quinoline-2-carboxamide
CID 71567698
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
5-pentyl-2,3-bis(phenylmethoxy)benzoic acid
CID 118026037
4-benzyl-3-ethynyl-8-phenylmethoxyquinoline-2-carboxylic acid
CID 87938064
2-hydroxy-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659398
3-(4-oxo-8-phenylmethoxy-3H-quinazolin-2-yl)propanoic acid
CID 177042268
ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate
CID 22017519
5-(naphthalen-1-yloxymethyl)pyridine-2-carboxylic acid
CID 118428749
6-(dimethylamino)-4-phenylmethoxyquinoline-2-carboxylic acid
CID 102152725
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid?
The IUPAC name of 4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid (CID 150222270) is 4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid?
The canonical SMILES for 4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid is CCCC(C)C#Cc1cc(C(=O)O)nc2c(OCc3ccccc3)cccc12.
What is the InChIKey of 4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid?
The InChIKey is FTSQPXALLQOYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-3-8-17(2)13-14-19-15-21(24(26)27)25-23-20(19)11-7-12-22(23)28-16-18-9-5-4-6-10-18/h4-7,9-12,15,17H,3,8,16H2,1-2H3,(H,26,27).
What are the key properties of 4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid?
4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylhex-1-ynyl)-8-phenylmethoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 150222270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).