benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol

C33H30O6 — CID 160633420

IUPACbenzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol
SMILESO=C(OCc1ccccc1)C(c1ccc(O)cc1)c1ccc(O)cc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C21H18O4.2C6H6O/c22-18-10-6-16(7-11-18)20(17-8-12-19(23)13-9-17)21(24)25-14-15-4-2-1-3-5-15;2*7-6-4-2-1-3-5-6/h1-13,20,22-23H,14H2;2*1-5,7H
InChIKeyRIFJAAKMAHAMFD-UHFFFAOYSA-N
MW522.60 g/mol
LogP6.76
Rot. Bonds5

About benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol

benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol (PubChem CID 160633420) has the molecular formula C33H30O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol.

Molecular Properties

Compound Namebenzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol
PubChem CID160633420
Molecular FormulaC33H30O6
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Namebenzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol
SMILESO=C(OCc1ccccc1)C(c1ccc(O)cc1)c1ccc(O)cc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C21H18O4.2C6H6O/c22-18-10-6-16(7-11-18)20(17-8-12-19(23)13-9-17)21(24)25-14-15-4-2-1-3-5-15;2*7-6-4-2-1-3-5-6/h1-13,20,22-23H,14H2;2*1-5,7H
InChIKeyRIFJAAKMAHAMFD-UHFFFAOYSA-N
XLogP6.76
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-(benzylamino)-2-(4-hydroxyphenyl)acetate
CID 140987113
benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium
CID 4052014
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate
CID 158096563
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride
CID 158096562
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
benzyl N-[(2,2-diphenylacetyl)amino]carbamate
CID 4935805
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol?
The IUPAC name of benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol (CID 160633420) is benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol.
What is the SMILES notation for benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol?
The canonical SMILES for benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol is O=C(OCc1ccccc1)C(c1ccc(O)cc1)c1ccc(O)cc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol?
The InChIKey is RIFJAAKMAHAMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4.2C6H6O/c22-18-10-6-16(7-11-18)20(17-8-12-19(23)13-9-17)21(24)25-14-15-4-2-1-3-5-15;2*7-6-4-2-1-3-5-6/h1-13,20,22-23H,14H2;2*1-5,7H.
What are the key properties of benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol?
benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol has a molecular weight of 522.60 g/mol, XLogP of 6.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol is sourced from PubChem (CID 160633420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).