1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate

C28H30Cl2N2O5 — CID 142150767

IUPAC1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
SMILESCC.COC(=O)CN(CCCC=O)C(=O)c1c(OC)c(C#N)cc2ccccc12.Clc1ccccc1Cl
InChIInChI=1S/C20H20N2O5.C6H4Cl2.C2H6/c1-26-17(24)13-22(9-5-6-10-23)20(25)18-16-8-4-3-7-14(16)11-15(12-21)19(18)27-2;7-5-3-1-2-4-6(5)8;1-2/h3-4,7-8,10-11H,5-6,9,13H2,1-2H3;1-4H;1-2H3
InChIKeyHHZURWDZGDWLNI-UHFFFAOYSA-N
MW545.46 g/mol
LogP6.33
Rot. Bonds8

About 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate

1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate (PubChem CID 142150767) has the molecular formula C28H30Cl2N2O5 and a molecular weight of 545.46 g/mol. Its IUPAC name is 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate.

Molecular Properties

Compound Name1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
PubChem CID142150767
Molecular FormulaC28H30Cl2N2O5
Molecular Weight545.46 g/mol
Exact Mass544.15
IUPAC Name1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
SMILESCC.COC(=O)CN(CCCC=O)C(=O)c1c(OC)c(C#N)cc2ccccc12.Clc1ccccc1Cl
InChIInChI=1S/C20H20N2O5.C6H4Cl2.C2H6/c1-26-17(24)13-22(9-5-6-10-23)20(25)18-16-8-4-3-7-14(16)11-15(12-21)19(18)27-2;7-5-3-1-2-4-6(5)8;1-2/h3-4,7-8,10-11H,5-6,9,13H2,1-2H3;1-4H;1-2H3
InChIKeyHHZURWDZGDWLNI-UHFFFAOYSA-N
XLogP6.33
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.46
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate with MolForge

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Related Compounds

1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
CID 142150757
methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate
CID 58649594
methyl 3-cyano-2-methoxynaphthalene-1-carboxylate
CID 11746770
3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 23018715
ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate
CID 142150769
N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 42618833
4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 22397022
(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 20794246
1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 58649590
3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid
CID 68883160
3-cyano-N-methyl-2-(2,2,2-trifluoroethoxy)naphthalene-1-carboxamide
CID 54359389
4-cyano-N-[2-(dibutylamino)ethyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride
CID 67614626

Frequently Asked Questions

What is the IUPAC name of 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate?
The IUPAC name of 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate (CID 142150767) is 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate.
What is the SMILES notation for 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate?
The canonical SMILES for 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate is CC.COC(=O)CN(CCCC=O)C(=O)c1c(OC)c(C#N)cc2ccccc12.Clc1ccccc1Cl.
What is the InChIKey of 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate?
The InChIKey is HHZURWDZGDWLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5.C6H4Cl2.C2H6/c1-26-17(24)13-22(9-5-6-10-23)20(25)18-16-8-4-3-7-14(16)11-15(12-21)19(18)27-2;7-5-3-1-2-4-6(5)8;1-2/h3-4,7-8,10-11H,5-6,9,13H2,1-2H3;1-4H;1-2H3.
What are the key properties of 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate?
1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate has a molecular weight of 545.46 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate is sourced from PubChem (CID 142150767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).