4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid

C44H42BF2NO4 — CID 132555377

IUPAC4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccc(C(=O)/C=C(\OB(F)F)c4ccc(C(=O)O)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C44H42BF2NO4/c1-43(2,3)35-19-25-38(26-20-35)48(39-27-21-36(22-28-39)44(4,5)6)37-23-11-31(12-24-37)8-7-30-9-13-32(14-10-30)40(49)29-41(52-45(46)47)33-15-17-34(18-16-33)42(50)51/h7-29H,1-6H3,(H,50,51)/b8-7+,41-29-
InChIKeyFSDOTNLNCZUPCR-MKKXHMGISA-N
MW697.63 g/mol
LogP11.78
Rot. Bonds11

About 4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid

4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid (PubChem CID 132555377) has the molecular formula C44H42BF2NO4 and a molecular weight of 697.63 g/mol. Its IUPAC name is 4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid
PubChem CID132555377
Molecular FormulaC44H42BF2NO4
Molecular Weight697.63 g/mol
Exact Mass697.32
IUPAC Name4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccc(C(=O)/C=C(\OB(F)F)c4ccc(C(=O)O)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C44H42BF2NO4/c1-43(2,3)35-19-25-38(26-20-35)48(39-27-21-36(22-28-39)44(4,5)6)37-23-11-31(12-24-37)8-7-30-9-13-32(14-10-30)40(49)29-41(52-45(46)47)33-15-17-34(18-16-33)42(50)51/h7-29H,1-6H3,(H,50,51)/b8-7+,41-29-
InChIKeyFSDOTNLNCZUPCR-MKKXHMGISA-N
XLogP11.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.63
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 122212702
(2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one
CID 177498865
4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid
CID 101098774
(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one
CID 177470867
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
CID 126729562
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
CID 87579958
(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid (CID 132555377) is 4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid is CC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccc(C(=O)/C=C(\OB(F)F)c4ccc(C(=O)O)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is FSDOTNLNCZUPCR-MKKXHMGISA-N. The full InChI is InChI=1S/C44H42BF2NO4/c1-43(2,3)35-19-25-38(26-20-35)48(39-27-21-36(22-28-39)44(4,5)6)37-23-11-31(12-24-37)8-7-30-9-13-32(14-10-30)40(49)29-41(52-45(46)47)33-15-17-34(18-16-33)42(50)51/h7-29H,1-6H3,(H,50,51)/b8-7+,41-29-.
What are the key properties of 4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid?
4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 697.63 g/mol, XLogP of 11.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 132555377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).