4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol

C20H22BNO5 — CID 177457171

IUPAC4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol
SMILESCC1(C)OB(c2ccc(/C=C\c3cc([N+](=O)[O-])ccc3O)cc2)OC1(C)C
InChIInChI=1S/C20H22BNO5/c1-19(2)20(3,4)27-21(26-19)16-9-6-14(7-10-16)5-8-15-13-17(22(24)25)11-12-18(15)23/h5-13,23H,1-4H3/b8-5-
InChIKeyBOEHEMUDUQRSES-YVMONPNESA-N
MW367.21 g/mol
LogP3.77
Rot. Bonds4

About 4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol

4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol (PubChem CID 177457171) has the molecular formula C20H22BNO5 and a molecular weight of 367.21 g/mol. Its IUPAC name is 4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol
PubChem CID177457171
Molecular FormulaC20H22BNO5
Molecular Weight367.21 g/mol
Exact Mass367.16
IUPAC Name4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol
SMILESCC1(C)OB(c2ccc(/C=C\c3cc([N+](=O)[O-])ccc3O)cc2)OC1(C)C
InChIInChI=1S/C20H22BNO5/c1-19(2)20(3,4)27-21(26-19)16-9-6-14(7-10-16)5-8-15-13-17(22(24)25)11-12-18(15)23/h5-13,23H,1-4H3/b8-5-
InChIKeyBOEHEMUDUQRSES-YVMONPNESA-N
XLogP3.77
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane
CID 67497421
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol
CID 118720095
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
2-(3-bromoprop-1-enyl)-4-nitrophenol
CID 169475913
4-chloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]phenol
CID 6083825
1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
CID 10915147
(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol
CID 177157847
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
CID 141496580

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol?
The IUPAC name of 4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol (CID 177457171) is 4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol.
What is the SMILES notation for 4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol?
The canonical SMILES for 4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol is CC1(C)OB(c2ccc(/C=C\c3cc([N+](=O)[O-])ccc3O)cc2)OC1(C)C.
What is the InChIKey of 4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol?
The InChIKey is BOEHEMUDUQRSES-YVMONPNESA-N. The full InChI is InChI=1S/C20H22BNO5/c1-19(2)20(3,4)27-21(26-19)16-9-6-14(7-10-16)5-8-15-13-17(22(24)25)11-12-18(15)23/h5-13,23H,1-4H3/b8-5-.
What are the key properties of 4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol?
4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol has a molecular weight of 367.21 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol is sourced from PubChem (CID 177457171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).