N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide

C23H23NO4 — CID 142457331

IUPACN-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide
SMILESCC1=C(CCCC(=O)NCCc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23NO4/c1-15-18(23(28)20-6-3-2-5-19(20)22(15)27)7-4-8-21(26)24-14-13-16-9-11-17(25)12-10-16/h2-3,5-6,9-12,25H,4,7-8,13-14H2,1H3,(H,24,26)
InChIKeyFEAFKJLNULHKCX-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.62
Rot. Bonds7

About N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide

N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide (PubChem CID 142457331) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide
PubChem CID142457331
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide
SMILESCC1=C(CCCC(=O)NCCc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23NO4/c1-15-18(23(28)20-6-3-2-5-19(20)22(15)27)7-4-8-21(26)24-14-13-16-9-11-17(25)12-10-16/h2-3,5-6,9-12,25H,4,7-8,13-14H2,1H3,(H,24,26)
InChIKeyFEAFKJLNULHKCX-UHFFFAOYSA-N
XLogP3.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide (CID 142457331) is N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide is CC1=C(CCCC(=O)NCCc2ccc(O)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide?
The InChIKey is FEAFKJLNULHKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15-18(23(28)20-6-3-2-5-19(20)22(15)27)7-4-8-21(26)24-14-13-16-9-11-17(25)12-10-16/h2-3,5-6,9-12,25H,4,7-8,13-14H2,1H3,(H,24,26).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide?
N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide has a molecular weight of 377.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanamide is sourced from PubChem (CID 142457331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).