N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide

C24H29Cl2N3O6 — CID 101329564

IUPACN-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide
SMILESCCOc1ccc(OCC)c(/N=N/C(C(C)=O)C(=O)Nc2c(OCC)ccc(Cl)c2OCC)c1Cl
InChIInChI=1S/C24H29Cl2N3O6/c1-6-32-16-12-13-17(33-7-2)21(19(16)26)29-28-20(14(5)30)24(31)27-22-18(34-8-3)11-10-15(25)23(22)35-9-4/h10-13,20H,6-9H2,1-5H3,(H,27,31)/b29-28+
InChIKeyKRCUUDPVQQJNBR-ZQHSETAFSA-N
MW526.42 g/mol
LogP6.27
Rot. Bonds13

About N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide

N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide (PubChem CID 101329564) has the molecular formula C24H29Cl2N3O6 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide
PubChem CID101329564
Molecular FormulaC24H29Cl2N3O6
Molecular Weight526.42 g/mol
Exact Mass525.14
IUPAC NameN-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide
SMILESCCOc1ccc(OCC)c(/N=N/C(C(C)=O)C(=O)Nc2c(OCC)ccc(Cl)c2OCC)c1Cl
InChIInChI=1S/C24H29Cl2N3O6/c1-6-32-16-12-13-17(33-7-2)21(19(16)26)29-28-20(14(5)30)24(31)27-22-18(34-8-3)11-10-15(25)23(22)35-9-4/h10-13,20H,6-9H2,1-5H3,(H,27,31)/b29-28+
InChIKeyKRCUUDPVQQJNBR-ZQHSETAFSA-N
XLogP6.27
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 56.27
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(6-chloro-2,3-diethoxyphenyl)-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329657
N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329254
N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-3,5-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329542
2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-N-(3-chloro-2,6-dimethoxyphenyl)-3-oxobutanamide
CID 101329452
N-(3-chloro-2,4-diethoxyphenyl)-2-[(2-chloro-3,4-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329530
N-(5-chloro-2,4-diethoxyphenyl)-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329662
2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(2-chloro-4,6-dimethoxyphenyl)-3-oxobutanamide
CID 101329496
N-(3-chloro-4,5-diethoxyphenyl)-2-[(4-chloro-2,3-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329341
N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329090
N-(4-chloro-2,3-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329088
N-(4-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-4,5-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329586
N-(4-chloro-2,6-diethoxyphenyl)-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329682

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide (CID 101329564) is N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide is CCOc1ccc(OCC)c(/N=N/C(C(C)=O)C(=O)Nc2c(OCC)ccc(Cl)c2OCC)c1Cl.
What is the InChIKey of N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide?
The InChIKey is KRCUUDPVQQJNBR-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H29Cl2N3O6/c1-6-32-16-12-13-17(33-7-2)21(19(16)26)29-28-20(14(5)30)24(31)27-22-18(34-8-3)11-10-15(25)23(22)35-9-4/h10-13,20H,6-9H2,1-5H3,(H,27,31)/b29-28+.
What are the key properties of N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide?
N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide has a molecular weight of 526.42 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101329564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).