2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol

C26H29BN2O5 — CID 163494552

IUPAC2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESC=BN(CC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C26H29BN2O5/c1-19(15-20-9-12-23(33-3)13-10-20)28(27-2)17-25(30)22-11-14-26(24(16-22)29(31)32)34-18-21-7-5-4-6-8-21/h4-14,16,19,25,30H,2,15,17-18H2,1,3H3
InChIKeyCPOMQHGDFKJFPS-UHFFFAOYSA-N
MW460.34 g/mol
LogP4.20
Rot. Bonds12

About 2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol

2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol (PubChem CID 163494552) has the molecular formula C26H29BN2O5 and a molecular weight of 460.34 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
PubChem CID163494552
Molecular FormulaC26H29BN2O5
Molecular Weight460.34 g/mol
Exact Mass460.22
IUPAC Name2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESC=BN(CC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C26H29BN2O5/c1-19(15-20-9-12-23(33-3)13-10-20)28(27-2)17-25(30)22-11-14-26(24(16-22)29(31)32)34-18-21-7-5-4-6-8-21/h4-14,16,19,25,30H,2,15,17-18H2,1,3H3
InChIKeyCPOMQHGDFKJFPS-UHFFFAOYSA-N
XLogP4.20
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
[4-[2-[[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-3-phenyl-1-(4-propan-2-yloxycarbonyloxyphenyl)propyl]phenyl] propan-2-yl carbonate
CID 91040659
CID 154661760
CID 154661760
(1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol
CID 16735885
[4-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol
CID 82216660
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
tert-butyl N-[4-[2-[benzyl-[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]carbamate
CID 70144295
[4-[(3-methoxyphenyl)methoxy]-3-nitrophenyl]methanol
CID 28963761

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of 2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol (CID 163494552) is 2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for 2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol is C=BN(CC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(C)Cc1ccc(OC)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The InChIKey is CPOMQHGDFKJFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN2O5/c1-19(15-20-9-12-23(33-3)13-10-20)28(27-2)17-25(30)22-11-14-26(24(16-22)29(31)32)34-18-21-7-5-4-6-8-21/h4-14,16,19,25,30H,2,15,17-18H2,1,3H3.
What are the key properties of 2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol has a molecular weight of 460.34 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 163494552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).