naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate

C29H21F3O4 — CID 177112056

IUPACnaphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate
SMILESCC(C)(C#Cc1ccccc1)Oc1cc(C(=O)Oc2cccc3ccccc23)ccc1OC(F)(F)F
InChIInChI=1S/C29H21F3O4/c1-28(2,18-17-20-9-4-3-5-10-20)35-26-19-22(15-16-25(26)36-29(30,31)32)27(33)34-24-14-8-12-21-11-6-7-13-23(21)24/h3-16,19H,1-2H3
InChIKeyFEMAKXCPRADLHE-UHFFFAOYSA-N
MW490.48 g/mol
LogP7.17
Rot. Bonds5

About naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate

naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate (PubChem CID 177112056) has the molecular formula C29H21F3O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namenaphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate
PubChem CID177112056
Molecular FormulaC29H21F3O4
Molecular Weight490.48 g/mol
Exact Mass490.14
IUPAC Namenaphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate
SMILESCC(C)(C#Cc1ccccc1)Oc1cc(C(=O)Oc2cccc3ccccc23)ccc1OC(F)(F)F
InChIInChI=1S/C29H21F3O4/c1-28(2,18-17-20-9-4-3-5-10-20)35-26-19-22(15-16-25(26)36-29(30,31)32)27(33)34-24-14-8-12-21-11-6-7-13-23(21)24/h3-16,19H,1-2H3
InChIKeyFEMAKXCPRADLHE-UHFFFAOYSA-N
XLogP7.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111512
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
naphthalen-1-yl 4-(2-methylpropoxy)benzoate
CID 23011607
4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonyloxybenzoic acid
CID 170686155
anthracen-1-yl naphthalene-2-carboxylate
CID 151830595
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
(6-methylnaphthalen-1-yl) 6-methylnaphthalene-2-carboxylate
CID 21292340
naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate
CID 44606290
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate?
The IUPAC name of naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate (CID 177112056) is naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate?
The canonical SMILES for naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate is CC(C)(C#Cc1ccccc1)Oc1cc(C(=O)Oc2cccc3ccccc23)ccc1OC(F)(F)F.
What is the InChIKey of naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate?
The InChIKey is FEMAKXCPRADLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3O4/c1-28(2,18-17-20-9-4-3-5-10-20)35-26-19-22(15-16-25(26)36-29(30,31)32)27(33)34-24-14-8-12-21-11-6-7-13-23(21)24/h3-16,19H,1-2H3.
What are the key properties of naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate?
naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate has a molecular weight of 490.48 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177112056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).