[3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate

C17H17NO4 — CID 90208465

IUPAC[3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C17H17NO4/c1-11(2)17(21)22-10-9-16(20)18-14-7-3-6-13-12(14)5-4-8-15(13)19/h3-8,19H,1,9-10H2,2H3,(H,18,20)
InChIKeyMAXGYQNUYYVRNW-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.99
Rot. Bonds5

About [3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate

[3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 90208465) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID90208465
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C17H17NO4/c1-11(2)17(21)22-10-9-16(20)18-14-7-3-6-13-12(14)5-4-8-15(13)19/h3-8,19H,1,9-10H2,2H3,(H,18,20)
InChIKeyMAXGYQNUYYVRNW-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate (CID 90208465) is [3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of [3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is MAXGYQNUYYVRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11(2)17(21)22-10-9-16(20)18-14-7-3-6-13-12(14)5-4-8-15(13)19/h3-8,19H,1,9-10H2,2H3,(H,18,20).
What are the key properties of [3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 299.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 90208465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).