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

C28H29NO4 — CID 19377463

IUPAC2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESCC(CC1=Cc2cccc(OCC(=O)O)c2CC1)NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4/c1-20(29-33-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23)17-21-15-16-25-24(18-21)13-8-14-26(25)32-19-27(30)31/h2-14,18,20,28-29H,15-17,19H2,1H3,(H,30,31)
InChIKeyVDMBWDJXUYGXIU-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.57
Rot. Bonds10

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

2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 19377463) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID19377463
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESCC(CC1=Cc2cccc(OCC(=O)O)c2CC1)NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4/c1-20(29-33-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23)17-21-15-16-25-24(18-21)13-8-14-26(25)32-19-27(30)31/h2-14,18,20,28-29H,15-17,19H2,1H3,(H,30,31)
InChIKeyVDMBWDJXUYGXIU-UHFFFAOYSA-N
XLogP5.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.57
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-[3-(benzhydryloxyamino)pentyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 19377470
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-[[[cyclohexylidene(pyridin-3-yl)methyl]amino]oxymethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 57114977
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
CID 84686583
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-[2-(2-aminopropyl)phenoxy]acetic acid
CID 170890895
2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 54498262
2-[[2-(benzhydrylamino)-4,5-dihydrobenzo[e][1,3]benzothiazol-6-yl]oxy]acetic acid
CID 86584197

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 19377463) is 2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is CC(CC1=Cc2cccc(OCC(=O)O)c2CC1)NOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is VDMBWDJXUYGXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-20(29-33-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23)17-21-15-16-25-24(18-21)13-8-14-26(25)32-19-27(30)31/h2-14,18,20,28-29H,15-17,19H2,1H3,(H,30,31).
What are the key properties of 2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 443.54 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(benzhydryloxyamino)propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 19377463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).