dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate

C29H18F6O4 — CID 177454131

IUPACdimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate
SMILESCOC(=O)C(CC#CC#Cc1ccc(C(F)(F)F)cc1)(CC#CC#Cc1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C29H18F6O4/c1-38-25(36)27(26(37)39-2,19-7-3-5-9-21-11-15-23(16-12-21)28(30,31)32)20-8-4-6-10-22-13-17-24(18-14-22)29(33,34)35/h11-18H,19-20H2,1-2H3
InChIKeyMWRQFOXFIJGKKV-UHFFFAOYSA-N
MW544.45 g/mol
LogP5.25
Rot. Bonds4

About dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate

dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate (PubChem CID 177454131) has the molecular formula C29H18F6O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate
PubChem CID177454131
Molecular FormulaC29H18F6O4
Molecular Weight544.45 g/mol
Exact Mass544.11
IUPAC Namedimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate
SMILESCOC(=O)C(CC#CC#Cc1ccc(C(F)(F)F)cc1)(CC#CC#Cc1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C29H18F6O4/c1-38-25(36)27(26(37)39-2,19-7-3-5-9-21-11-15-23(16-12-21)28(30,31)32)20-8-4-6-10-22-13-17-24(18-14-22)29(33,34)35/h11-18H,19-20H2,1-2H3
InChIKeyMWRQFOXFIJGKKV-UHFFFAOYSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207
2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 114777631
3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione
CID 175129271
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
methyl 2-[N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]acetate
CID 62956796
dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate
CID 53483376
trimethyl-[10-[4-(trifluoromethyl)phenyl]deca-1,3,5,7,9-pentaynyl]silane
CID 102177171
(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide
CID 97095399
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate (CID 177454131) is dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate is COC(=O)C(CC#CC#Cc1ccc(C(F)(F)F)cc1)(CC#CC#Cc1ccc(C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate?
The InChIKey is MWRQFOXFIJGKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6O4/c1-38-25(36)27(26(37)39-2,19-7-3-5-9-21-11-15-23(16-12-21)28(30,31)32)20-8-4-6-10-22-13-17-24(18-14-22)29(33,34)35/h11-18H,19-20H2,1-2H3.
What are the key properties of dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate?
dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate has a molecular weight of 544.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate is sourced from PubChem (CID 177454131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).