1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate

C19H20O4 — CID 66735022

IUPAC1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C19H20O4/c1-4-13(2)18(22)23-19(3,14-5-9-16(20)10-6-14)15-7-11-17(21)12-8-15/h4-12,20-21H,1-3H3
InChIKeyQKMQTTWNGRDEDX-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.87
Rot. Bonds4

About 1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate

1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate (PubChem CID 66735022) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate
PubChem CID66735022
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C19H20O4/c1-4-13(2)18(22)23-19(3,14-5-9-16(20)10-6-14)15-7-11-17(21)12-8-15/h4-12,20-21H,1-3H3
InChIKeyQKMQTTWNGRDEDX-UHFFFAOYSA-N
XLogP3.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate?
The IUPAC name of 1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate (CID 66735022) is 1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate.
What is the SMILES notation for 1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate?
The canonical SMILES for 1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate?
The InChIKey is QKMQTTWNGRDEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-4-13(2)18(22)23-19(3,14-5-9-16(20)10-6-14)15-7-11-17(21)12-8-15/h4-12,20-21H,1-3H3.
What are the key properties of 1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate?
1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate has a molecular weight of 312.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate is sourced from PubChem (CID 66735022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).