2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide

C21H20ClN3O5 — CID 2481720

IUPAC2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3cc(Cl)ccc3OC)cc2c1O
InChIInChI=1S/C21H20ClN3O5/c1-3-4-9-25-20(28)14-7-5-12(10-15(14)21(25)29)18(26)23-24-19(27)16-11-13(22)6-8-17(16)30-2/h5-8,10-11,28-29H,3-4,9H2,1-2H3/b24-23+
InChIKeyXOCCYTUHHHCRNB-WCWDXBQESA-N
MW429.86 g/mol
LogP4.95
Rot. Bonds6

About 2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide

2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide (PubChem CID 2481720) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is 2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
PubChem CID2481720
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3cc(Cl)ccc3OC)cc2c1O
InChIInChI=1S/C21H20ClN3O5/c1-3-4-9-25-20(28)14-7-5-12(10-15(14)21(25)29)18(26)23-24-19(27)16-11-13(22)6-8-17(16)30-2/h5-8,10-11,28-29H,3-4,9H2,1-2H3/b24-23+
InChIKeyXOCCYTUHHHCRNB-WCWDXBQESA-N
XLogP4.95
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-butyl-4,5-dimethyl-1,3-thiazolidin-2-ylidene)-5-chloro-2-methoxybenzamide
CID 67280856
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
N-(3-butyl-5-ethyl-1,3-thiazolidin-2-ylidene)-5-chloro-2-methoxybenzamide
CID 24963879
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
(5-chloro-2-methoxyphenyl)-(4-propylphenyl)methanone
CID 43338022
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403
N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide
CID 25169594
tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate
CID 25171868
2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69323133
5-chloro-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937272
5-chloro-2-methoxybenzoate
CID 6933314
N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide
CID 87179548

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide (CID 2481720) is 2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide is CCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3cc(Cl)ccc3OC)cc2c1O.
What is the InChIKey of 2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
The InChIKey is XOCCYTUHHHCRNB-WCWDXBQESA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-3-4-9-25-20(28)14-7-5-12(10-15(14)21(25)29)18(26)23-24-19(27)16-11-13(22)6-8-17(16)30-2/h5-8,10-11,28-29H,3-4,9H2,1-2H3/b24-23+.
What are the key properties of 2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide has a molecular weight of 429.86 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide is sourced from PubChem (CID 2481720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).