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

C28H27NO4 — CID 57017782

IUPAC2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESCC(=CC1=Cc2cccc(OCC(=O)O)c2CC1)NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27NO4/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/h2-14,17-18,28-29H,15-16,19H2,1H3,(H,30,31)
InChIKeyMBBFTMXIWXZEHJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.69
Rot. Bonds9

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

2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 57017782) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID57017782
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESCC(=CC1=Cc2cccc(OCC(=O)O)c2CC1)NOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27NO4/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/h2-14,17-18,28-29H,15-16,19H2,1H3,(H,30,31)
InChIKeyMBBFTMXIWXZEHJ-UHFFFAOYSA-N
XLogP5.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 57017782) is 2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-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)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is MBBFTMXIWXZEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/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/h2-14,17-18,28-29H,15-16,19H2,1H3,(H,30,31).
What are the key properties of 2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 441.53 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(benzhydryloxyamino)prop-1-enyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 57017782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).