2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid

C27H24ClNO3 — CID 122422028

IUPAC2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid
SMILESCOc1cccc(C(C)NCc2cc(-c3ccc(Cl)c(C(=O)O)c3)c3ccccc3c2)c1
InChIInChI=1S/C27H24ClNO3/c1-17(19-7-5-8-22(14-19)32-2)29-16-18-12-20-6-3-4-9-23(20)24(13-18)21-10-11-26(28)25(15-21)27(30)31/h3-15,17,29H,16H2,1-2H3,(H,30,31)
InChIKeyOBKFXYWNGGJYAW-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.72
Rot. Bonds7

About 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid

2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid (PubChem CID 122422028) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid
PubChem CID122422028
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Name2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid
SMILESCOc1cccc(C(C)NCc2cc(-c3ccc(Cl)c(C(=O)O)c3)c3ccccc3c2)c1
InChIInChI=1S/C27H24ClNO3/c1-17(19-7-5-8-22(14-19)32-2)29-16-18-12-20-6-3-4-9-23(20)24(13-18)21-10-11-26(28)25(15-21)27(30)31/h3-15,17,29H,16H2,1-2H3,(H,30,31)
InChIKeyOBKFXYWNGGJYAW-UHFFFAOYSA-N
XLogP6.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid with MolForge

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Related Compounds

2-chloro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoic acid
CID 122422026
methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride
CID 122422062
3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid
CID 144798669
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
(1R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376275
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103258045
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891434
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354628
N-[[3-(2-fluorophenyl)phenyl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 22391318
(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649457
(1R)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649459

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid (CID 122422028) is 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid is COc1cccc(C(C)NCc2cc(-c3ccc(Cl)c(C(=O)O)c3)c3ccccc3c2)c1.
What is the InChIKey of 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid?
The InChIKey is OBKFXYWNGGJYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-17(19-7-5-8-22(14-19)32-2)29-16-18-12-20-6-3-4-9-23(20)24(13-18)21-10-11-26(28)25(15-21)27(30)31/h3-15,17,29H,16H2,1-2H3,(H,30,31).
What are the key properties of 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid?
2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid has a molecular weight of 445.95 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid is sourced from PubChem (CID 122422028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).