N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide

C28H29NO4 — CID 145130077

IUPACN-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide
SMILESCC(C)CCC(C)(C)NC(=O)c1ccc(-c2oc3cc4ccccc4cc3c(=O)c2O)cc1
InChIInChI=1S/C28H29NO4/c1-17(2)13-14-28(3,4)29-27(32)19-11-9-18(10-12-19)26-25(31)24(30)22-15-20-7-5-6-8-21(20)16-23(22)33-26/h5-12,15-17,31H,13-14H2,1-4H3,(H,29,32)
InChIKeyYZOGLMCAMIILGF-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.26
Rot. Bonds6

About N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide

N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide (PubChem CID 145130077) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide.

Molecular Properties

Compound NameN-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide
PubChem CID145130077
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC NameN-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide
SMILESCC(C)CCC(C)(C)NC(=O)c1ccc(-c2oc3cc4ccccc4cc3c(=O)c2O)cc1
InChIInChI=1S/C28H29NO4/c1-17(2)13-14-28(3,4)29-27(32)19-11-9-18(10-12-19)26-25(31)24(30)22-15-20-7-5-6-8-21(20)16-23(22)33-26/h5-12,15-17,31H,13-14H2,1-4H3,(H,29,32)
InChIKeyYZOGLMCAMIILGF-UHFFFAOYSA-N
XLogP6.26
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide?
The IUPAC name of N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide (CID 145130077) is N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide.
What is the SMILES notation for N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide?
The canonical SMILES for N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide is CC(C)CCC(C)(C)NC(=O)c1ccc(-c2oc3cc4ccccc4cc3c(=O)c2O)cc1.
What is the InChIKey of N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide?
The InChIKey is YZOGLMCAMIILGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-17(2)13-14-28(3,4)29-27(32)19-11-9-18(10-12-19)26-25(31)24(30)22-15-20-7-5-6-8-21(20)16-23(22)33-26/h5-12,15-17,31H,13-14H2,1-4H3,(H,29,32).
What are the key properties of N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide?
N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide has a molecular weight of 443.54 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylhexan-2-yl)-4-(3-hydroxy-4-oxobenzo[g]chromen-2-yl)benzamide is sourced from PubChem (CID 145130077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).