3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid

C30H32O5 — CID 150669921

IUPAC3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(-c2ccc3c(c2OC(=O)CC(=O)O)Cc2ccccc2-3)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H32O5/c1-29(2,3)23-14-18(15-24(27(23)34)30(4,5)6)20-11-12-21-19-10-8-7-9-17(19)13-22(21)28(20)35-26(33)16-25(31)32/h7-12,14-15,34H,13,16H2,1-6H3,(H,31,32)
InChIKeyJFQYNKSILSVOTD-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.61
Rot. Bonds4

About 3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid

3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid (PubChem CID 150669921) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is 3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid
PubChem CID150669921
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(-c2ccc3c(c2OC(=O)CC(=O)O)Cc2ccccc2-3)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H32O5/c1-29(2,3)23-14-18(15-24(27(23)34)30(4,5)6)20-11-12-21-19-10-8-7-9-17(19)13-22(21)28(20)35-26(33)16-25(31)32/h7-12,14-15,34H,13,16H2,1-6H3,(H,31,32)
InChIKeyJFQYNKSILSVOTD-UHFFFAOYSA-N
XLogP6.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(9H-fluoren-1-yl)propan-1-one
CID 161013823
2-(3,5-ditert-butyl-4-hydroxyphenyl)benzohydrazide
CID 87280796
1,2-diphenyl-9H-fluorene;propanoic acid
CID 174827621
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
5-[2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)diselanyl]phenoxy]-5-oxopentanoic acid
CID 25095085
1-tert-butyl-2-phenyl-9H-fluorene
CID 172750922
1-ethoxy-9H-fluoren-2-ol
CID 174692103
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
1-(9H-fluoren-2-yl)-3-phenylpropane-1,3-dione
CID 132527641
2-(1-ethyl-9H-fluoren-2-yl)acetic acid
CID 158650084
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
2-tert-butyl-6-(9H-fluoren-2-yl)-4-methylphenol;carbanide;titanium(3+)
CID 59270156

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid (CID 150669921) is 3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid is CC(C)(C)c1cc(-c2ccc3c(c2OC(=O)CC(=O)O)Cc2ccccc2-3)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid?
The InChIKey is JFQYNKSILSVOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5/c1-29(2,3)23-14-18(15-24(27(23)34)30(4,5)6)20-11-12-21-19-10-8-7-9-17(19)13-22(21)28(20)35-26(33)16-25(31)32/h7-12,14-15,34H,13,16H2,1-6H3,(H,31,32).
What are the key properties of 3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid?
3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid has a molecular weight of 472.58 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-ditert-butyl-4-hydroxyphenyl)-9H-fluoren-1-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 150669921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).