N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide

C31H27NO4 — CID 164628354

IUPACN-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide
SMILESCC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(-c4cccc5ccccc45)cc3oc2=O)c1
InChIInChI=1S/C31H27NO4/c1-19(2)13-14-20-7-5-10-23(17-20)30(34)32-28-29(33)26-16-15-22(18-27(26)36-31(28)35)25-12-6-9-21-8-3-4-11-24(21)25/h3-12,15-19,33H,13-14H2,1-2H3,(H,32,34)
InChIKeyXEAULLCUBVRART-UHFFFAOYSA-N
MW477.56 g/mol
LogP7.16
Rot. Bonds6

About N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide

N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide (PubChem CID 164628354) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide
PubChem CID164628354
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC NameN-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide
SMILESCC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(-c4cccc5ccccc45)cc3oc2=O)c1
InChIInChI=1S/C31H27NO4/c1-19(2)13-14-20-7-5-10-23(17-20)30(34)32-28-29(33)26-16-15-22(18-27(26)36-31(28)35)25-12-6-9-21-8-3-4-11-24(21)25/h3-12,15-19,33H,13-14H2,1-2H3,(H,32,34)
InChIKeyXEAULLCUBVRART-UHFFFAOYSA-N
XLogP7.16
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide?
The IUPAC name of N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide (CID 164628354) is N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide.
What is the SMILES notation for N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide?
The canonical SMILES for N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide is CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(-c4cccc5ccccc45)cc3oc2=O)c1.
What is the InChIKey of N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide?
The InChIKey is XEAULLCUBVRART-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4/c1-19(2)13-14-20-7-5-10-23(17-20)30(34)32-28-29(33)26-16-15-22(18-27(26)36-31(28)35)25-12-6-9-21-8-3-4-11-24(21)25/h3-12,15-19,33H,13-14H2,1-2H3,(H,32,34).
What are the key properties of N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide?
N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide has a molecular weight of 477.56 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-7-naphthalen-1-yl-2-oxochromen-3-yl)-3-(3-methylbutyl)benzamide is sourced from PubChem (CID 164628354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).