methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate

C15H13NO4 — CID 175629923

IUPACmethyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C15H13NO4/c1-20-15(19)9-8-14(18)16-12-6-2-5-11-10(12)4-3-7-13(11)17/h2-9,17H,1H3,(H,16,18)/b9-8-
InChIKeyBXQPHMXZDZLQCN-HJWRWDBZSA-N
MW271.27 g/mol
LogP2.21
Rot. Bonds3

About methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate

methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate (PubChem CID 175629923) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate
PubChem CID175629923
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Namemethyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C15H13NO4/c1-20-15(19)9-8-14(18)16-12-6-2-5-11-10(12)4-3-7-13(11)17/h2-9,17H,1H3,(H,16,18)/b9-8-
InChIKeyBXQPHMXZDZLQCN-HJWRWDBZSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.21
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 methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate (CID 175629923) is methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate is COC(=O)/C=C\C(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate?
The InChIKey is BXQPHMXZDZLQCN-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H13NO4/c1-20-15(19)9-8-14(18)16-12-6-2-5-11-10(12)4-3-7-13(11)17/h2-9,17H,1H3,(H,16,18)/b9-8-.
What are the key properties of methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate?
methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate has a molecular weight of 271.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(5-hydroxynaphthalen-1-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 175629923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).