2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid

C22H22ClNO3 — CID 46202294

IUPAC2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(OCc2cccc3ccc(Cl)cc23)c1
InChIInChI=1S/C22H22ClNO3/c1-3-24(4-2)18-10-11-19(22(25)26)21(13-18)27-14-16-7-5-6-15-8-9-17(23)12-20(15)16/h5-13H,3-4,14H2,1-2H3,(H,25,26)
InChIKeyKQUAFUIBOGWORJ-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.62
Rot. Bonds7

About 2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid

2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid (PubChem CID 46202294) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid.

Molecular Properties

Compound Name2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid
PubChem CID46202294
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(OCc2cccc3ccc(Cl)cc23)c1
InChIInChI=1S/C22H22ClNO3/c1-3-24(4-2)18-10-11-19(22(25)26)21(13-18)27-14-16-7-5-6-15-8-9-17(23)12-20(15)16/h5-13H,3-4,14H2,1-2H3,(H,25,26)
InChIKeyKQUAFUIBOGWORJ-UHFFFAOYSA-N
XLogP5.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid
CID 158618945
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 102875975
4-(3,4-dichlorophenyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521508
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
2-(naphthalen-1-ylmethoxy)-4-(trifluoromethoxy)benzoic acid
CID 46202947
4-(naphthalen-1-ylmethoxy)-2-phenylmethoxybenzoic acid
CID 10596178
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
CID 63744829
3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 114847687
2-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 103046283
4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521492
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzoic acid
CID 63463866

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid?
The IUPAC name of 2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid (CID 46202294) is 2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid.
What is the SMILES notation for 2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid?
The canonical SMILES for 2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid is CCN(CC)c1ccc(C(=O)O)c(OCc2cccc3ccc(Cl)cc23)c1.
What is the InChIKey of 2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid?
The InChIKey is KQUAFUIBOGWORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-3-24(4-2)18-10-11-19(22(25)26)21(13-18)27-14-16-7-5-6-15-8-9-17(23)12-20(15)16/h5-13H,3-4,14H2,1-2H3,(H,25,26).
What are the key properties of 2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid?
2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid has a molecular weight of 383.88 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid is sourced from PubChem (CID 46202294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).