4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide

C33H35NO2 — CID 10050733

IUPAC4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C(O)C#Cc4ccc(C(=O)NCC(C)C)cc4)ccc32)cc1
InChIInChI=1S/C33H35NO2/c1-22(2)21-34-32(36)26-13-8-24(9-14-26)10-17-31(35)27-15-16-29-28(25-11-6-23(3)7-12-25)18-19-33(4,5)30(29)20-27/h6-9,11-16,18,20,22,31,35H,19,21H2,1-5H3,(H,34,36)
InChIKeyHDLBYSUXDULMBO-UHFFFAOYSA-N
MW477.65 g/mol
LogP6.58
Rot. Bonds5

About 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide

4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide (PubChem CID 10050733) has the molecular formula C33H35NO2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide
PubChem CID10050733
Molecular FormulaC33H35NO2
Molecular Weight477.65 g/mol
Exact Mass477.27
IUPAC Name4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C(O)C#Cc4ccc(C(=O)NCC(C)C)cc4)ccc32)cc1
InChIInChI=1S/C33H35NO2/c1-22(2)21-34-32(36)26-13-8-24(9-14-26)10-17-31(35)27-15-16-29-28(25-11-6-23(3)7-12-25)18-19-33(4,5)30(29)20-27/h6-9,11-16,18,20,22,31,35H,19,21H2,1-5H3,(H,34,36)
InChIKeyHDLBYSUXDULMBO-UHFFFAOYSA-N
XLogP6.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide (CID 10050733) is 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide is Cc1ccc(C2=CCC(C)(C)c3cc(C(O)C#Cc4ccc(C(=O)NCC(C)C)cc4)ccc32)cc1.
What is the InChIKey of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide?
The InChIKey is HDLBYSUXDULMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO2/c1-22(2)21-34-32(36)26-13-8-24(9-14-26)10-17-31(35)27-15-16-29-28(25-11-6-23(3)7-12-25)18-19-33(4,5)30(29)20-27/h6-9,11-16,18,20,22,31,35H,19,21H2,1-5H3,(H,34,36).
What are the key properties of 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide?
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide has a molecular weight of 477.65 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 10050733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).