tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate

C16H21ClN2O5 — CID 170491368

IUPACtert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate
SMILESCOc1cc(Cl)c(C=CCCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21ClN2O5/c1-16(2,3)24-15(20)18-8-6-5-7-11-9-13(19(21)22)14(23-4)10-12(11)17/h5,7,9-10H,6,8H2,1-4H3,(H,18,20)
InChIKeyBMVFWEODEDXKJE-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170491368) has the molecular formula C16H21ClN2O5 and a molecular weight of 356.81 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate
PubChem CID170491368
Molecular FormulaC16H21ClN2O5
Molecular Weight356.81 g/mol
Exact Mass356.11
IUPAC Nametert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate
SMILESCOc1cc(Cl)c(C=CCCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21ClN2O5/c1-16(2,3)24-15(20)18-8-6-5-7-11-9-13(19(21)22)14(23-4)10-12(11)17/h5,7,9-10H,6,8H2,1-4H3,(H,18,20)
InChIKeyBMVFWEODEDXKJE-UHFFFAOYSA-N
XLogP4.18
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]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-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
tert-butyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170491352
tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491397
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene
CID 169462596
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate (CID 170491368) is tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate is COc1cc(Cl)c(C=CCCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is BMVFWEODEDXKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5/c1-16(2,3)24-15(20)18-8-6-5-7-11-9-13(19(21)22)14(23-4)10-12(11)17/h5,7,9-10H,6,8H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 356.81 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).