1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

C25H24ClNO3 — CID 135251968

IUPAC1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCc1cc(Oc2ccc(CN3CC(C(=O)O)Cc4ccccc43)cc2)cc(C)c1Cl
InChIInChI=1S/C25H24ClNO3/c1-16-11-22(12-17(2)24(16)26)30-21-9-7-18(8-10-21)14-27-15-20(25(28)29)13-19-5-3-4-6-23(19)27/h3-12,20H,13-15H2,1-2H3,(H,28,29)
InChIKeyHBHADJGFMJRCEB-UHFFFAOYSA-N
MW421.92 g/mol
LogP6.01
Rot. Bonds5

About 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 135251968) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID135251968
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCc1cc(Oc2ccc(CN3CC(C(=O)O)Cc4ccccc43)cc2)cc(C)c1Cl
InChIInChI=1S/C25H24ClNO3/c1-16-11-22(12-17(2)24(16)26)30-21-9-7-18(8-10-21)14-27-15-20(25(28)29)13-19-5-3-4-6-23(19)27/h3-12,20H,13-15H2,1-2H3,(H,28,29)
InChIKeyHBHADJGFMJRCEB-UHFFFAOYSA-N
XLogP6.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903104
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22680608
1-[(3R)-1-benzyl-3,4-dihydro-2H-quinolin-3-yl]ethanone
CID 22882347
1-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903042
1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 167922860
1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903137
1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903040
1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903130
1-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902992
1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903029

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 135251968) is 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is Cc1cc(Oc2ccc(CN3CC(C(=O)O)Cc4ccccc43)cc2)cc(C)c1Cl.
What is the InChIKey of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is HBHADJGFMJRCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3/c1-16-11-22(12-17(2)24(16)26)30-21-9-7-18(8-10-21)14-27-15-20(25(28)29)13-19-5-3-4-6-23(19)27/h3-12,20H,13-15H2,1-2H3,(H,28,29).
What are the key properties of 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 421.92 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 135251968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).