(4-phenylphenyl) 2-methyl-2-nitrobutanoate

C17H17NO4 — CID 89476105

IUPAC(4-phenylphenyl) 2-methyl-2-nitrobutanoate
SMILESCCC(C)(C(=O)Oc1ccc(-c2ccccc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C17H17NO4/c1-3-17(2,18(20)21)16(19)22-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyXKDHADIDRHWHEP-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.70
Rot. Bonds5

About (4-phenylphenyl) 2-methyl-2-nitrobutanoate

(4-phenylphenyl) 2-methyl-2-nitrobutanoate (PubChem CID 89476105) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (4-phenylphenyl) 2-methyl-2-nitrobutanoate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-methyl-2-nitrobutanoate
PubChem CID89476105
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(4-phenylphenyl) 2-methyl-2-nitrobutanoate
SMILESCCC(C)(C(=O)Oc1ccc(-c2ccccc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C17H17NO4/c1-3-17(2,18(20)21)16(19)22-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyXKDHADIDRHWHEP-UHFFFAOYSA-N
XLogP3.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
(4-phenylphenyl) 2,2,2-trichloroacetate
CID 67873117
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
CID 89035764
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 76628888
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-phenylphenyl) 2-(4-ethoxyphenoxy)acetate
CID 19177827
4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
CID 129121479
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-methyl-2-nitrobutanoate?
The IUPAC name of (4-phenylphenyl) 2-methyl-2-nitrobutanoate (CID 89476105) is (4-phenylphenyl) 2-methyl-2-nitrobutanoate.
What is the SMILES notation for (4-phenylphenyl) 2-methyl-2-nitrobutanoate?
The canonical SMILES for (4-phenylphenyl) 2-methyl-2-nitrobutanoate is CCC(C)(C(=O)Oc1ccc(-c2ccccc2)cc1)[N+](=O)[O-].
What is the InChIKey of (4-phenylphenyl) 2-methyl-2-nitrobutanoate?
The InChIKey is XKDHADIDRHWHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-17(2,18(20)21)16(19)22-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3.
What are the key properties of (4-phenylphenyl) 2-methyl-2-nitrobutanoate?
(4-phenylphenyl) 2-methyl-2-nitrobutanoate has a molecular weight of 299.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-methyl-2-nitrobutanoate is sourced from PubChem (CID 89476105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).