4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate

C24H29O4- — CID 54711409

IUPAC4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate
SMILESCOc1c(-c2cc(/C=C/C(=O)O)ccc2[O-])cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C24H30O4/c1-23(2,3)16-13-18(22(28-7)19(14-16)24(4,5)6)17-12-15(8-10-20(17)25)9-11-21(26)27/h8-14,25H,1-7H3,(H,26,27)/p-1/b11-9+
InChIKeyXIFDKCFCEMMJRC-PKNBQFBNSA-M
MW381.49 g/mol
LogP5.13
Rot. Bonds4

About 4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate

4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate (PubChem CID 54711409) has the molecular formula C24H29O4- and a molecular weight of 381.49 g/mol. Its IUPAC name is 4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate.

Molecular Properties

Compound Name4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate
PubChem CID54711409
Molecular FormulaC24H29O4-
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Name4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate
SMILESCOc1c(-c2cc(/C=C/C(=O)O)ccc2[O-])cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C24H30O4/c1-23(2,3)16-13-18(22(28-7)19(14-16)24(4,5)6)17-12-15(8-10-20(17)25)9-11-21(26)27/h8-14,25H,1-7H3,(H,26,27)/p-1/b11-9+
InChIKeyXIFDKCFCEMMJRC-PKNBQFBNSA-M
XLogP5.13
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate?
The IUPAC name of 4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate (CID 54711409) is 4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate.
What is the SMILES notation for 4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate?
The canonical SMILES for 4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate is COc1c(-c2cc(/C=C/C(=O)O)ccc2[O-])cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate?
The InChIKey is XIFDKCFCEMMJRC-PKNBQFBNSA-M. The full InChI is InChI=1S/C24H30O4/c1-23(2,3)16-13-18(22(28-7)19(14-16)24(4,5)6)17-12-15(8-10-20(17)25)9-11-21(26)27/h8-14,25H,1-7H3,(H,26,27)/p-1/b11-9+.
What are the key properties of 4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate?
4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate has a molecular weight of 381.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-carboxyethenyl]-2-(3,5-ditert-butyl-2-methoxyphenyl)phenolate is sourced from PubChem (CID 54711409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).