2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

C30H33NO4 — CID 19377470

IUPAC2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESCCC(CCC1=Cc2cccc(OCC(=O)O)c2CC1)NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33NO4/c1-2-26(31-35-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)18-16-22-17-19-27-25(20-22)14-9-15-28(27)34-21-29(32)33/h3-15,20,26,30-31H,2,16-19,21H2,1H3,(H,32,33)
InChIKeyBVOTZPIYODBQIT-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.35
Rot. Bonds12

About 2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 19377470) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID19377470
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESCCC(CCC1=Cc2cccc(OCC(=O)O)c2CC1)NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33NO4/c1-2-26(31-35-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)18-16-22-17-19-27-25(20-22)14-9-15-28(27)34-21-29(32)33/h3-15,20,26,30-31H,2,16-19,21H2,1H3,(H,32,33)
InChIKeyBVOTZPIYODBQIT-UHFFFAOYSA-N
XLogP6.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 19377463
2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 57017782
2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19377540
2-[[1-[2-(benzhydryloxyamino)-2-oxoethyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 15230247
2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 54498262
2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 57306674
2-[[6-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 57114977
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 57279305
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid;undecane
CID 144530231
2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
2-(3-ethyl-2-methylphenoxy)acetic acid
CID 165357581

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 19377470) is 2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is CCC(CCC1=Cc2cccc(OCC(=O)O)c2CC1)NOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is BVOTZPIYODBQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-2-26(31-35-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)18-16-22-17-19-27-25(20-22)14-9-15-28(27)34-21-29(32)33/h3-15,20,26,30-31H,2,16-19,21H2,1H3,(H,32,33).
What are the key properties of 2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 471.60 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 19377470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).