N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide

C24H29Cl2N3O6 — CID 101328993

IUPACN-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide
SMILESCCOc1cc(/N=N/C(C(C)=O)C(=O)N(Cl)c2cccc(OCC)c2OCC)c(OCC)cc1Cl
InChIInChI=1S/C24H29Cl2N3O6/c1-6-32-19-12-10-11-18(23(19)35-9-4)29(26)24(31)22(15(5)30)28-27-17-14-20(33-7-2)16(25)13-21(17)34-8-3/h10-14,22H,6-9H2,1-5H3/b28-27+
InChIKeyBDPDYEWKKRLLSV-BYYHNAKLSA-N
MW526.42 g/mol
LogP6.16
Rot. Bonds13

About N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide

N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide (PubChem CID 101328993) has the molecular formula C24H29Cl2N3O6 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide
PubChem CID101328993
Molecular FormulaC24H29Cl2N3O6
Molecular Weight526.42 g/mol
Exact Mass525.14
IUPAC NameN-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide
SMILESCCOc1cc(/N=N/C(C(C)=O)C(=O)N(Cl)c2cccc(OCC)c2OCC)c(OCC)cc1Cl
InChIInChI=1S/C24H29Cl2N3O6/c1-6-32-19-12-10-11-18(23(19)35-9-4)29(26)24(31)22(15(5)30)28-27-17-14-20(33-7-2)16(25)13-21(17)34-8-3/h10-14,22H,6-9H2,1-5H3/b28-27+
InChIKeyBDPDYEWKKRLLSV-BYYHNAKLSA-N
XLogP6.16
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-chloro-2-[(4-chloro-2,3-dimethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide
CID 101328872
N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
CID 101328953
N-chloro-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
CID 101328903
N-chloro-2-[(3-chloro-4,5-diethoxyphenyl)diazenyl]-N-(2,3-dimethoxyphenyl)-3-oxobutanamide
CID 101328931
N-(4-chloro-2,6-diethoxyphenyl)-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329682
N-chloro-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(3,4-dimethoxyphenyl)-3-oxobutanamide
CID 101328972
N-(5-chloro-2,4-diethoxyphenyl)-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329662
N-chloro-2-[(3-chloro-2,4-diethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide
CID 101329028
N-chloro-2-[(2-chloro-3,4-diethoxyphenyl)diazenyl]-N-(3,5-dimethoxyphenyl)-3-oxobutanamide
CID 101328974
N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
CID 101328894
N-chloro-2-[(2-chloro-3,5-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
CID 101328895
N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide
CID 101328909

Frequently Asked Questions

What is the IUPAC name of N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide?
The IUPAC name of N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide (CID 101328993) is N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide?
The canonical SMILES for N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide is CCOc1cc(/N=N/C(C(C)=O)C(=O)N(Cl)c2cccc(OCC)c2OCC)c(OCC)cc1Cl.
What is the InChIKey of N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide?
The InChIKey is BDPDYEWKKRLLSV-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H29Cl2N3O6/c1-6-32-19-12-10-11-18(23(19)35-9-4)29(26)24(31)22(15(5)30)28-27-17-14-20(33-7-2)16(25)13-21(17)34-8-3/h10-14,22H,6-9H2,1-5H3/b28-27+.
What are the key properties of N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide?
N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide has a molecular weight of 526.42 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 101328993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).