dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate

C31H37F3O4 — CID 86748818

IUPACdimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate
SMILESCOC(=O)C(C/C(=C/CCc1ccc2c(c1)C(C)(C)CCC2(C)C)c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C31H37F3O4/c1-29(2)15-16-30(3,4)26-17-20(13-14-25(26)29)9-7-10-22(19-24(27(35)37-5)28(36)38-6)21-11-8-12-23(18-21)31(32,33)34/h8,10-14,17-18,24H,7,9,15-16,19H2,1-6H3/b22-10-
InChIKeyBPYLMNAGDOAOAB-YVNNLAQVSA-N
MW530.63 g/mol
LogP7.42
Rot. Bonds8

About dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate

dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate (PubChem CID 86748818) has the molecular formula C31H37F3O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate
PubChem CID86748818
Molecular FormulaC31H37F3O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Namedimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate
SMILESCOC(=O)C(C/C(=C/CCc1ccc2c(c1)C(C)(C)CCC2(C)C)c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C31H37F3O4/c1-29(2)15-16-30(3,4)26-17-20(13-14-25(26)29)9-7-10-22(19-24(27(35)37-5)28(36)38-6)21-11-8-12-23(18-21)31(32,33)34/h8,10-14,17-18,24H,7,9,15-16,19H2,1-6H3/b22-10-
InChIKeyBPYLMNAGDOAOAB-YVNNLAQVSA-N
XLogP7.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate (CID 86748818) is dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate is COC(=O)C(C/C(=C/CCc1ccc2c(c1)C(C)(C)CCC2(C)C)c1cccc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate?
The InChIKey is BPYLMNAGDOAOAB-YVNNLAQVSA-N. The full InChI is InChI=1S/C31H37F3O4/c1-29(2)15-16-30(3,4)26-17-20(13-14-25(26)29)9-7-10-22(19-24(27(35)37-5)28(36)38-6)21-11-8-12-23(18-21)31(32,33)34/h8,10-14,17-18,24H,7,9,15-16,19H2,1-6H3/b22-10-.
What are the key properties of dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate?
dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate has a molecular weight of 530.63 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate is sourced from PubChem (CID 86748818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).