2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol

C18H21NO4 — CID 158354163

IUPAC2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol
SMILESCC(C)(O)CCc1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21NO4/c1-18(2,20)11-10-15-8-9-16(12-17(15)19(21)22)23-13-14-6-4-3-5-7-14/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyYJNCWFGVFLWIFZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.88
Rot. Bonds7

About 2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol

2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol (PubChem CID 158354163) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol
PubChem CID158354163
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol
SMILESCC(C)(O)CCc1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21NO4/c1-18(2,20)11-10-15-8-9-16(12-17(15)19(21)22)23-13-14-6-4-3-5-7-14/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyYJNCWFGVFLWIFZ-UHFFFAOYSA-N
XLogP3.88
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate
CID 161269575
2-methyl-4-(4-phenylmethoxyphenoxy)butan-2-ol
CID 79353304
2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
CID 91863265
1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene
CID 21248435

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol?
The IUPAC name of 2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol (CID 158354163) is 2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol.
What is the SMILES notation for 2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol?
The canonical SMILES for 2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol is CC(C)(O)CCc1ccc(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol?
The InChIKey is YJNCWFGVFLWIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,20)11-10-15-8-9-16(12-17(15)19(21)22)23-13-14-6-4-3-5-7-14/h3-9,12,20H,10-11,13H2,1-2H3.
What are the key properties of 2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol?
2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol has a molecular weight of 315.37 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol is sourced from PubChem (CID 158354163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).