benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol

C32H31F3O7 — CID 90418064

IUPACbenzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
SMILESCc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C14H13F3O2.C11H12O3.C7H6O2/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;8-7(9)6-4-2-1-3-5-6/h1-7,12-13,18-19H,8H2;4-5H,1-3H3,(H,13,14);1-5H,(H,8,9)
InChIKeyIRMHTDLAZSUOLF-UHFFFAOYSA-N
MW584.59 g/mol
LogP6.45
Rot. Bonds6

About benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol

benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol (PubChem CID 90418064) has the molecular formula C32H31F3O7 and a molecular weight of 584.59 g/mol. Its IUPAC name is benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol.

Molecular Properties

Compound Namebenzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
PubChem CID90418064
Molecular FormulaC32H31F3O7
Molecular Weight584.59 g/mol
Exact Mass584.20
IUPAC Namebenzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
SMILESCc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C14H13F3O2.C11H12O3.C7H6O2/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;8-7(9)6-4-2-1-3-5-6/h1-7,12-13,18-19H,8H2;4-5H,1-3H3,(H,13,14);1-5H,(H,8,9)
InChIKeyIRMHTDLAZSUOLF-UHFFFAOYSA-N
XLogP6.45
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?
The IUPAC name of benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol (CID 90418064) is benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol.
What is the SMILES notation for benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?
The canonical SMILES for benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol is Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1.OC(CC(O)C(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?
The InChIKey is IRMHTDLAZSUOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O2.C11H12O3.C7H6O2/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;8-7(9)6-4-2-1-3-5-6/h1-7,12-13,18-19H,8H2;4-5H,1-3H3,(H,13,14);1-5H,(H,8,9).
What are the key properties of benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol?
benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol has a molecular weight of 584.59 g/mol, XLogP of 6.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol is sourced from PubChem (CID 90418064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).