5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid

C31H27NO4 — CID 10624458

IUPAC5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
InChIInChI=1S/C31H27NO4/c1-31(2,3)23-18-25(29(34)26(19-23)30(35)36)28(33)16-12-21-8-6-7-20(17-21)11-14-24-15-13-22-9-4-5-10-27(22)32-24/h4-19,34H,1-3H3,(H,35,36)/b14-11+,16-12+
InChIKeyVBWDQBKEADPPMZ-MHMBTURYSA-N
MW477.56 g/mol
LogP7.00
Rot. Bonds6

About 5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid

5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10624458) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
PubChem CID10624458
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
InChIInChI=1S/C31H27NO4/c1-31(2,3)23-18-25(29(34)26(19-23)30(35)36)28(33)16-12-21-8-6-7-20(17-21)11-14-24-15-13-22-9-4-5-10-27(22)32-24/h4-19,34H,1-3H3,(H,35,36)/b14-11+,16-12+
InChIKeyVBWDQBKEADPPMZ-MHMBTURYSA-N
XLogP7.00
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 57.00
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 5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid (CID 10624458) is 5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is CC(C)(C)c1cc(C(=O)O)c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1.
What is the InChIKey of 5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is VBWDQBKEADPPMZ-MHMBTURYSA-N. The full InChI is InChI=1S/C31H27NO4/c1-31(2,3)23-18-25(29(34)26(19-23)30(35)36)28(33)16-12-21-8-6-7-20(17-21)11-14-24-15-13-22-9-4-5-10-27(22)32-24/h4-19,34H,1-3H3,(H,35,36)/b14-11+,16-12+.
What are the key properties of 5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid?
5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 477.56 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10624458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).