tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate

C24H24N2O5 — CID 18461261

IUPACtert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(-c3ccccc3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N2O5/c1-24(2,3)31-23(27)25(4)22-16-20(13-14-21(22)26(28)29)30-19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-16H,1-4H3
InChIKeySKQSMXFSFVIWSN-UHFFFAOYSA-N
MW420.47 g/mol
LogP6.43
Rot. Bonds5

About tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate

tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate (PubChem CID 18461261) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
PubChem CID18461261
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Nametert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(-c3ccccc3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N2O5/c1-24(2,3)31-23(27)25(4)22-16-20(13-14-21(22)26(28)29)30-19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-16H,1-4H3
InChIKeySKQSMXFSFVIWSN-UHFFFAOYSA-N
XLogP6.43
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate 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

tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
CID 18461410
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
CID 86688785
methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid
CID 141009632
tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
CID 139987937
tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate
CID 174390176
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
CID 68661458
tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate
CID 174705247
[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid
CID 68662317
tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
CID 174595657
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate (CID 18461261) is tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate is CN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(-c3ccccc3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate?
The InChIKey is SKQSMXFSFVIWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-24(2,3)31-23(27)25(4)22-16-20(13-14-21(22)26(28)29)30-19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-16H,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate?
tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate has a molecular weight of 420.47 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate is sourced from PubChem (CID 18461261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).