3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid

C26H30ClNO4 — CID 174496687

IUPAC3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCO)Cc1ccc2cc(OCCCCc3ccccc3Cl)ccc2c1
InChIInChI=1S/C26H30ClNO4/c27-25-7-2-1-5-21(25)6-3-4-16-32-24-11-10-22-17-20(8-9-23(22)18-24)19-28(14-15-29)13-12-26(30)31/h1-2,5,7-11,17-18,29H,3-4,6,12-16,19H2,(H,30,31)
InChIKeyRCMBBKGWIMHRAM-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.16
Rot. Bonds13

About 3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid

3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid (PubChem CID 174496687) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is 3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid
PubChem CID174496687
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCO)Cc1ccc2cc(OCCCCc3ccccc3Cl)ccc2c1
InChIInChI=1S/C26H30ClNO4/c27-25-7-2-1-5-21(25)6-3-4-16-32-24-11-10-22-17-20(8-9-23(22)18-24)19-28(14-15-29)13-12-26(30)31/h1-2,5,7-11,17-18,29H,3-4,6,12-16,19H2,(H,30,31)
InChIKeyRCMBBKGWIMHRAM-UHFFFAOYSA-N
XLogP5.16
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid
CID 23121570
2-[butyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
CID 66689302
2-[(3-phenylmethoxyphenyl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
CID 66689958
2-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-[(5-phenyl-1H-pyrazol-4-yl)methyl]amino]ethanol
CID 66690238
3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
2-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]ethanol
CID 66689165
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
CID 66689998
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
3-[methyl(3-naphthalen-2-yloxypropyl)amino]propanoic acid
CID 82224138

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid?
The IUPAC name of 3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid (CID 174496687) is 3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid is O=C(O)CCN(CCO)Cc1ccc2cc(OCCCCc3ccccc3Cl)ccc2c1.
What is the InChIKey of 3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid?
The InChIKey is RCMBBKGWIMHRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO4/c27-25-7-2-1-5-21(25)6-3-4-16-32-24-11-10-22-17-20(8-9-23(22)18-24)19-28(14-15-29)13-12-26(30)31/h1-2,5,7-11,17-18,29H,3-4,6,12-16,19H2,(H,30,31).
What are the key properties of 3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid?
3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid has a molecular weight of 455.98 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-(2-chlorophenyl)butoxy]naphthalen-2-yl]methyl-(2-hydroxyethyl)amino]propanoic acid is sourced from PubChem (CID 174496687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).