(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate

C18H18ClNO4 — CID 926002

IUPAC(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H18ClNO4/c1-18(2,3)13-6-4-12(5-7-13)11-24-17(21)15-9-8-14(20(22)23)10-16(15)19/h4-10H,11H2,1-3H3
InChIKeyUQIAQCPCBOPREY-UHFFFAOYSA-N
MW347.80 g/mol
LogP4.90
Rot. Bonds4

About (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate

(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate (PubChem CID 926002) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
PubChem CID926002
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H18ClNO4/c1-18(2,3)13-6-4-12(5-7-13)11-24-17(21)15-9-8-14(20(22)23)10-16(15)19/h4-10H,11H2,1-3H3
InChIKeyUQIAQCPCBOPREY-UHFFFAOYSA-N
XLogP4.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.90
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'}

Analyze (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718473
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
CID 3482319
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
CID 2616434
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423522
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate (CID 926002) is (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate is CC(C)(C)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate?
The InChIKey is UQIAQCPCBOPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-18(2,3)13-6-4-12(5-7-13)11-24-17(21)15-9-8-14(20(22)23)10-16(15)19/h4-10H,11H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate?
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate has a molecular weight of 347.80 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 926002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).