4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid

C33H33NO4Se — CID 10371112

IUPAC4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid
SMILESCC(C)(C)OC(=O)CNc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)cc4)ccc32)cc1
InChIInChI=1S/C33H33NO4Se/c1-32(2,3)38-30(35)21-34-25-12-10-23(11-13-25)27-16-18-33(4,5)29-20-26(14-15-28(27)29)39-19-17-22-6-8-24(9-7-22)31(36)37/h6-16,20,34H,18,21H2,1-5H3,(H,36,37)
InChIKeyOWXNWXQEWKMBQI-UHFFFAOYSA-N
MW586.59 g/mol
LogP5.59
Rot. Bonds6

About 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid

4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid (PubChem CID 10371112) has the molecular formula C33H33NO4Se and a molecular weight of 586.59 g/mol. Its IUPAC name is 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid
PubChem CID10371112
Molecular FormulaC33H33NO4Se
Molecular Weight586.59 g/mol
Exact Mass587.16
IUPAC Name4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid
SMILESCC(C)(C)OC(=O)CNc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)cc4)ccc32)cc1
InChIInChI=1S/C33H33NO4Se/c1-32(2,3)38-30(35)21-34-25-12-10-23(11-13-25)27-16-18-33(4,5)29-20-26(14-15-28(27)29)39-19-17-22-6-8-24(9-7-22)31(36)37/h6-16,20,34H,18,21H2,1-5H3,(H,36,37)
InChIKeyOWXNWXQEWKMBQI-UHFFFAOYSA-N
XLogP5.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid (CID 10371112) is 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid is CC(C)(C)OC(=O)CNc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)cc4)ccc32)cc1.
What is the InChIKey of 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid?
The InChIKey is OWXNWXQEWKMBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO4Se/c1-32(2,3)38-30(35)21-34-25-12-10-23(11-13-25)27-16-18-33(4,5)29-20-26(14-15-28(27)29)39-19-17-22-6-8-24(9-7-22)31(36)37/h6-16,20,34H,18,21H2,1-5H3,(H,36,37).
What are the key properties of 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid?
4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid has a molecular weight of 586.59 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[8,8-dimethyl-5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-7H-naphthalen-2-yl]selanyl]ethynyl]benzoic acid is sourced from PubChem (CID 10371112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).