[2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate

C22H21NO5 — CID 175183974

IUPAC[2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1CNC(=O)COc1ccc2c(c1)CCCC2=O
InChIInChI=1S/C22H21NO5/c1-2-22(26)28-20-9-4-3-6-16(20)13-23-21(25)14-27-17-10-11-18-15(12-17)7-5-8-19(18)24/h2-4,6,9-12H,1,5,7-8,13-14H2,(H,23,25)
InChIKeyIBFBWVJFEJQWBH-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.99
Rot. Bonds7

About [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate

[2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate (PubChem CID 175183974) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate
PubChem CID175183974
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name[2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1CNC(=O)COc1ccc2c(c1)CCCC2=O
InChIInChI=1S/C22H21NO5/c1-2-22(26)28-20-9-4-3-6-16(20)13-23-21(25)14-27-17-10-11-18-15(12-17)7-5-8-19(18)24/h2-4,6,9-12H,1,5,7-8,13-14H2,(H,23,25)
InChIKeyIBFBWVJFEJQWBH-UHFFFAOYSA-N
XLogP2.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate with MolForge

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Related Compounds

2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]-N-(prop-2-enylcarbamoyl)acetamide
CID 51106504
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8969266
methyl 6-[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]hexanoate
CID 155168644
6-(3-methoxy-2-oxopropoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 107508131
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 26181147
N-fluoro-2-[(1-oxo-2,3-dihydroinden-5-yl)oxy]acetamide
CID 143296533
6-[(1-hydroxycyclopentyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 65210703
6-[2-(fluoromethyl)phenoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 118606522
2-(7-methoxynaphthalen-2-yl)oxy-N-[(2-methoxyphenyl)methyl]acetamide
CID 7652672
[2-(methylaminomethyl)phenyl] prop-2-enoate
CID 175008557
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetamide
CID 94817711
N-cyclopentyl-2-[(1-oxo-2,3-dihydroinden-5-yl)oxy]acetamide
CID 104982186

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate (CID 175183974) is [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1CNC(=O)COc1ccc2c(c1)CCCC2=O.
What is the InChIKey of [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate?
The InChIKey is IBFBWVJFEJQWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-2-22(26)28-20-9-4-3-6-16(20)13-23-21(25)14-27-17-10-11-18-15(12-17)7-5-8-19(18)24/h2-4,6,9-12H,1,5,7-8,13-14H2,(H,23,25).
What are the key properties of [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate?
[2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate has a molecular weight of 379.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]methyl]phenyl] prop-2-enoate is sourced from PubChem (CID 175183974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).