[4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate

C26H26O4 — CID 129137278

IUPAC[4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C26H26O4/c1-17(18-9-15-23(16-10-18)30-25(29)26(2,3)4)24(19-5-11-21(27)12-6-19)20-7-13-22(28)14-8-20/h5-16,27-28H,1-4H3
InChIKeyWRZODNAICPYXMW-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.03
Rot. Bonds4

About [4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate

[4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 129137278) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID129137278
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C26H26O4/c1-17(18-9-15-23(16-10-18)30-25(29)26(2,3)4)24(19-5-11-21(27)12-6-19)20-7-13-22(28)14-8-20/h5-16,27-28H,1-4H3
InChIKeyWRZODNAICPYXMW-UHFFFAOYSA-N
XLogP6.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 140787869
[3-[1,1-bis[4-(methoxymethoxy)phenyl]prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate
CID 129137282
(4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate
CID 157432623
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate
CID 69387596
[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427003
4-[(E)-3-(4-methoxyphenyl)but-2-en-2-yl]phenol
CID 71251039
(4-hydroxyphenyl) 2-oxopropanoate
CID 22601056

Frequently Asked Questions

What is the IUPAC name of [4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate (CID 129137278) is [4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate is CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is WRZODNAICPYXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-17(18-9-15-23(16-10-18)30-25(29)26(2,3)4)24(19-5-11-21(27)12-6-19)20-7-13-22(28)14-8-20/h5-16,27-28H,1-4H3.
What are the key properties of [4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate?
[4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 402.49 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 129137278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).