3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid

C31H32O2Se — CID 85130013

IUPAC3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1ccc(C2=CCC(C)(C)c3cc([Se]c4cccc(C=CC(=O)O)c4)ccc32)cc1
InChIInChI=1S/C31H32O2Se/c1-30(2,3)23-12-10-22(11-13-23)26-17-18-31(4,5)28-20-25(14-15-27(26)28)34-24-8-6-7-21(19-24)9-16-29(32)33/h6-17,19-20H,18H2,1-5H3,(H,32,33)
InChIKeyVXAAJRWUTMVPLO-UHFFFAOYSA-N
MW515.56 g/mol
LogP5.85
Rot. Bonds5

About 3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid

3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid (PubChem CID 85130013) has the molecular formula C31H32O2Se and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid
PubChem CID85130013
Molecular FormulaC31H32O2Se
Molecular Weight515.56 g/mol
Exact Mass516.16
IUPAC Name3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1ccc(C2=CCC(C)(C)c3cc([Se]c4cccc(C=CC(=O)O)c4)ccc32)cc1
InChIInChI=1S/C31H32O2Se/c1-30(2,3)23-12-10-22(11-13-23)26-17-18-31(4,5)28-20-25(14-15-27(26)28)34-24-8-6-7-21(19-24)9-16-29(32)33/h6-17,19-20H,18H2,1-5H3,(H,32,33)
InChIKeyVXAAJRWUTMVPLO-UHFFFAOYSA-N
XLogP5.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid
CID 10346430
1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 140992150
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54296652
1-[5-[4-(aminomethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]ethanone
CID 150373620
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
2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate
CID 67553733
4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 54528150
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
3-(9,9-dimethylfluoren-2-yl)prop-2-enoic acid
CID 169461084
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid (CID 85130013) is 3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid is CC(C)(C)c1ccc(C2=CCC(C)(C)c3cc([Se]c4cccc(C=CC(=O)O)c4)ccc32)cc1.
What is the InChIKey of 3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid?
The InChIKey is VXAAJRWUTMVPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O2Se/c1-30(2,3)23-12-10-22(11-13-23)26-17-18-31(4,5)28-20-25(14-15-27(26)28)34-24-8-6-7-21(19-24)9-16-29(32)33/h6-17,19-20H,18H2,1-5H3,(H,32,33).
What are the key properties of 3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid?
3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid has a molecular weight of 515.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 85130013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).