4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid

C29H26O3Se — CID 87769351

IUPAC4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid
SMILESCOc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)c(C)c4)ccc32)cc1
InChIInChI=1S/C29H26O3Se/c1-19-17-20(5-11-24(19)28(30)31)14-16-33-23-10-12-26-25(13-15-29(2,3)27(26)18-23)21-6-8-22(32-4)9-7-21/h5-13,17-18H,15H2,1-4H3,(H,30,31)
InChIKeyWBUYXCVLQSMYME-UHFFFAOYSA-N
MW501.48 g/mol
LogP5.15
Rot. Bonds4

About 4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid

4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid (PubChem CID 87769351) has the molecular formula C29H26O3Se and a molecular weight of 501.48 g/mol. Its IUPAC name is 4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid
PubChem CID87769351
Molecular FormulaC29H26O3Se
Molecular Weight501.48 g/mol
Exact Mass502.10
IUPAC Name4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid
SMILESCOc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)c(C)c4)ccc32)cc1
InChIInChI=1S/C29H26O3Se/c1-19-17-20(5-11-24(19)28(30)31)14-16-33-23-10-12-26-25(13-15-29(2,3)27(26)18-23)21-6-8-22(32-4)9-7-21/h5-13,17-18H,15H2,1-4H3,(H,30,31)
InChIKeyWBUYXCVLQSMYME-UHFFFAOYSA-N
XLogP5.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid (CID 87769351) is 4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid is COc1ccc(C2=CCC(C)(C)c3cc([Se]C#Cc4ccc(C(=O)O)c(C)c4)ccc32)cc1.
What is the InChIKey of 4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid?
The InChIKey is WBUYXCVLQSMYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O3Se/c1-19-17-20(5-11-24(19)28(30)31)14-16-33-23-10-12-26-25(13-15-29(2,3)27(26)18-23)21-6-8-22(32-4)9-7-21/h5-13,17-18H,15H2,1-4H3,(H,30,31).
What are the key properties of 4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid?
4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid has a molecular weight of 501.48 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(4-methoxyphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]ethynyl]-2-methylbenzoic acid is sourced from PubChem (CID 87769351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).