ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid

C32H32O6 — CID 159350838

IUPACethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)c1ccc(O)cc1.CCOC(=O)C(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/2C16H16O3/c1-2-16(15(18)19,12-6-4-3-5-7-12)13-8-10-14(17)11-9-13;1-2-19-16(18)15(12-6-4-3-5-7-12)13-8-10-14(17)11-9-13/h3-11,17H,2H2,1H3,(H,18,19);3-11,15,17H,2H2,1H3
InChIKeyLHHOQWFPZFZXBX-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.26
Rot. Bonds8

About ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid

ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid (PubChem CID 159350838) has the molecular formula C32H32O6 and a molecular weight of 512.60 g/mol. Its IUPAC name is ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid.

Molecular Properties

Compound Nameethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid
PubChem CID159350838
Molecular FormulaC32H32O6
Molecular Weight512.60 g/mol
Exact Mass512.22
IUPAC Nameethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)c1ccc(O)cc1.CCOC(=O)C(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/2C16H16O3/c1-2-16(15(18)19,12-6-4-3-5-7-12)13-8-10-14(17)11-9-13;1-2-19-16(18)15(12-6-4-3-5-7-12)13-8-10-14(17)11-9-13/h3-11,17H,2H2,1H3,(H,18,19);3-11,15,17H,2H2,1H3
InChIKeyLHHOQWFPZFZXBX-UHFFFAOYSA-N
XLogP6.26
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Antioxidant 1010
CID 64819
4,4'-Bis(4-hydroxyphenyl)valeric acid
CID 67174
Antioxidant 245
CID 91620
Hexamethylene glycol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)
CID 64870
Butyric acid, 3,3-bis(3-tert-butyl-4-hydroxyphenyl)ethylene ester
CID 122891
Terbuficin
CID 3084235
Nostotrebin 6
CID 46240160
(3beta)-3,27-Bis(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)olean-12-en-28-oic acid
CID 6444290
2-{[3-(3,5-DI-Tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl 3-(3,5-DI-tert-butyl-4-hydroxyphenyl)propanoate
CID 2848223
Benzeneacetic acid, 4-hydroxy-alpha-(4-hydroxyphenyl)-, methyl ester
CID 78805
Harbinatic acid
CID 44566339
3-(P-Coumaroyl)Ursolic Acid
CID 24203733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid?
The IUPAC name of ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid (CID 159350838) is ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid.
What is the SMILES notation for ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid?
The canonical SMILES for ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid is CCC(C(=O)O)(c1ccccc1)c1ccc(O)cc1.CCOC(=O)C(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid?
The InChIKey is LHHOQWFPZFZXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16O3/c1-2-16(15(18)19,12-6-4-3-5-7-12)13-8-10-14(17)11-9-13;1-2-19-16(18)15(12-6-4-3-5-7-12)13-8-10-14(17)11-9-13/h3-11,17H,2H2,1H3,(H,18,19);3-11,15,17H,2H2,1H3.
What are the key properties of ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid?
ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid has a molecular weight of 512.60 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxyphenyl)-2-phenylacetate;2-(4-hydroxyphenyl)-2-phenylbutanoic acid is sourced from PubChem (CID 159350838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).