2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid

C23H21NO3 — CID 67288005

IUPAC2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid
SMILESCc1cc(C#CCNC(C)c2cccc3ccccc23)cc(C(=O)O)c1O
InChIInChI=1S/C23H21NO3/c1-15-13-17(14-21(22(15)25)23(26)27)7-6-12-24-16(2)19-11-5-9-18-8-3-4-10-20(18)19/h3-5,8-11,13-14,16,24-25H,12H2,1-2H3,(H,26,27)
InChIKeyWTBKBRMLHPUZBW-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.25
Rot. Bonds4

About 2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid

2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid (PubChem CID 67288005) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid
PubChem CID67288005
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid
SMILESCc1cc(C#CCNC(C)c2cccc3ccccc23)cc(C(=O)O)c1O
InChIInChI=1S/C23H21NO3/c1-15-13-17(14-21(22(15)25)23(26)27)7-6-12-24-16(2)19-11-5-9-18-8-3-4-10-20(18)19/h3-5,8-11,13-14,16,24-25H,12H2,1-2H3,(H,26,27)
InChIKeyWTBKBRMLHPUZBW-UHFFFAOYSA-N
XLogP4.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]phenoxy]acetate
CID 67287385
methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride
CID 67288685
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
3-(3-hydroxyprop-1-ynyl)-N-(1-naphthalen-1-ylethyl)benzamide
CID 155963043
3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol
CID 59562837
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347902
(1R)-1-naphthalen-1-yl-N-[[3-(2-phenylethynyl)phenyl]methyl]ethanamine
CID 59562831
2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]acetic acid
CID 43135176
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
N-(3,5-dimethylphenyl)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9397108
2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid
CID 67287923
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid?
The IUPAC name of 2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid (CID 67288005) is 2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid?
The canonical SMILES for 2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid is Cc1cc(C#CCNC(C)c2cccc3ccccc23)cc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid?
The InChIKey is WTBKBRMLHPUZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-15-13-17(14-21(22(15)25)23(26)27)7-6-12-24-16(2)19-11-5-9-18-8-3-4-10-20(18)19/h3-5,8-11,13-14,16,24-25H,12H2,1-2H3,(H,26,27).
What are the key properties of 2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid?
2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid has a molecular weight of 359.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-5-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoic acid is sourced from PubChem (CID 67288005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).