3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one

C26H29NO4 — CID 72545558

IUPAC3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one
SMILESCC(C)(C)c1cc(/C=C/C(=O)c2c(O)c3ccccc3[nH]c2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H29NO4/c1-25(2,3)17-13-15(14-18(23(17)30)26(4,5)6)11-12-20(28)21-22(29)16-9-7-8-10-19(16)27-24(21)31/h7-14,30H,1-6H3,(H2,27,29,31)/b12-11+
InChIKeyHLUWSAABHLALPE-VAWYXSNFSA-N
MW419.52 g/mol
LogP5.43
Rot. Bonds3

About 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one

3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one (PubChem CID 72545558) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one
PubChem CID72545558
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one
SMILESCC(C)(C)c1cc(/C=C/C(=O)c2c(O)c3ccccc3[nH]c2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H29NO4/c1-25(2,3)17-13-15(14-18(23(17)30)26(4,5)6)11-12-20(28)21-22(29)16-9-7-8-10-19(16)27-24(21)31/h7-14,30H,1-6H3,(H2,27,29,31)/b12-11+
InChIKeyHLUWSAABHLALPE-VAWYXSNFSA-N
XLogP5.43
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.43
H-Bond Donors ≤ 53
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 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one (CID 72545558) is 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one is CC(C)(C)c1cc(/C=C/C(=O)c2c(O)c3ccccc3[nH]c2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one?
The InChIKey is HLUWSAABHLALPE-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H29NO4/c1-25(2,3)17-13-15(14-18(23(17)30)26(4,5)6)11-12-20(28)21-22(29)16-9-7-8-10-19(16)27-24(21)31/h7-14,30H,1-6H3,(H2,27,29,31)/b12-11+.
What are the key properties of 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one?
3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one has a molecular weight of 419.52 g/mol, XLogP of 5.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 72545558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).