[4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate

C18H19NO4 — CID 90208469

IUPAC[4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C18H19NO4/c1-12(2)18(22)23-11-5-10-17(21)19-15-8-3-7-14-13(15)6-4-9-16(14)20/h3-4,6-9,20H,1,5,10-11H2,2H3,(H,19,21)
InChIKeyDQLCZJYBJHKWRQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.38
Rot. Bonds6

About [4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate

[4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate (PubChem CID 90208469) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate
PubChem CID90208469
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C18H19NO4/c1-12(2)18(22)23-11-5-10-17(21)19-15-8-3-7-14-13(15)6-4-9-16(14)20/h3-4,6-9,20H,1,5,10-11H2,2H3,(H,19,21)
InChIKeyDQLCZJYBJHKWRQ-UHFFFAOYSA-N
XLogP3.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate (CID 90208469) is [4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of [4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate?
The InChIKey is DQLCZJYBJHKWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(2)18(22)23-11-5-10-17(21)19-15-8-3-7-14-13(15)6-4-9-16(14)20/h3-4,6-9,20H,1,5,10-11H2,2H3,(H,19,21).
What are the key properties of [4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate?
[4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate has a molecular weight of 313.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 90208469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).