butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate

C16H20Cl2N2O6 — CID 14386794

IUPACbutyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
SMILESCCCCOC(=O)NC1=C(Cl)C(=O)C(NC(=O)OCCCC)=C(Cl)C1=O
InChIInChI=1S/C16H20Cl2N2O6/c1-3-5-7-25-15(23)19-11-9(17)14(22)12(10(18)13(11)21)20-16(24)26-8-6-4-2/h3-8H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyGURPFVUDAVCAII-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.09
Rot. Bonds8

About butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate

butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate (PubChem CID 14386794) has the molecular formula C16H20Cl2N2O6 and a molecular weight of 407.25 g/mol. Its IUPAC name is butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
PubChem CID14386794
Molecular FormulaC16H20Cl2N2O6
Molecular Weight407.25 g/mol
Exact Mass406.07
IUPAC Namebutyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
SMILESCCCCOC(=O)NC1=C(Cl)C(=O)C(NC(=O)OCCCC)=C(Cl)C1=O
InChIInChI=1S/C16H20Cl2N2O6/c1-3-5-7-25-15(23)19-11-9(17)14(22)12(10(18)13(11)21)20-16(24)26-8-6-4-2/h3-8H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyGURPFVUDAVCAII-UHFFFAOYSA-N
XLogP3.09
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
The IUPAC name of butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate (CID 14386794) is butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate.
What is the SMILES notation for butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
The canonical SMILES for butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate is CCCCOC(=O)NC1=C(Cl)C(=O)C(NC(=O)OCCCC)=C(Cl)C1=O.
What is the InChIKey of butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
The InChIKey is GURPFVUDAVCAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O6/c1-3-5-7-25-15(23)19-11-9(17)14(22)12(10(18)13(11)21)20-16(24)26-8-6-4-2/h3-8H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate has a molecular weight of 407.25 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-(butoxycarbonylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate is sourced from PubChem (CID 14386794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).