methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate

C24H13F9O3 — CID 75153691

IUPACmethyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C(=O)C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C24H13F9O3/c1-36-21(35)18-7-6-17(15-4-2-3-5-16(15)18)20(34)11-19(24(31,32)33)12-8-13(22(25,26)27)10-14(9-12)23(28,29)30/h2-11H,1H3
InChIKeyBSKBYYKCBZXWJO-UHFFFAOYSA-N
MW520.35 g/mol
LogP7.49
Rot. Bonds4

About methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate

methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate (PubChem CID 75153691) has the molecular formula C24H13F9O3 and a molecular weight of 520.35 g/mol. Its IUPAC name is methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate
PubChem CID75153691
Molecular FormulaC24H13F9O3
Molecular Weight520.35 g/mol
Exact Mass520.07
IUPAC Namemethyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C(=O)C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C24H13F9O3/c1-36-21(35)18-7-6-17(15-4-2-3-5-16(15)18)20(34)11-19(24(31,32)33)12-8-13(22(25,26)27)10-14(9-12)23(28,29)30/h2-11H,1H3
InChIKeyBSKBYYKCBZXWJO-UHFFFAOYSA-N
XLogP7.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate?
The IUPAC name of methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate (CID 75153691) is methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate is COC(=O)c1ccc(C(=O)C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)c2ccccc12.
What is the InChIKey of methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate?
The InChIKey is BSKBYYKCBZXWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F9O3/c1-36-21(35)18-7-6-17(15-4-2-3-5-16(15)18)20(34)11-19(24(31,32)33)12-8-13(22(25,26)27)10-14(9-12)23(28,29)30/h2-11H,1H3.
What are the key properties of methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate?
methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate has a molecular weight of 520.35 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enoyl]naphthalene-1-carboxylate is sourced from PubChem (CID 75153691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).