N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide

C15H17ClN2O5 — CID 23513212

IUPACN-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
SMILESCOc1cc(NC(=O)CC(C)=O)c(Cl)cc1NC(=O)CC(C)=O
InChIInChI=1S/C15H17ClN2O5/c1-8(19)4-14(21)17-11-7-13(23-3)12(6-10(11)16)18-15(22)5-9(2)20/h6-7H,4-5H2,1-3H3,(H,17,21)(H,18,22)
InChIKeyTXHAXWRTTSMTDH-UHFFFAOYSA-N
MW340.76 g/mol
LogP2.18
Rot. Bonds7

About N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide

N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide (PubChem CID 23513212) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
PubChem CID23513212
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC NameN-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
SMILESCOc1cc(NC(=O)CC(C)=O)c(Cl)cc1NC(=O)CC(C)=O
InChIInChI=1S/C15H17ClN2O5/c1-8(19)4-14(21)17-11-7-13(23-3)12(6-10(11)16)18-15(22)5-9(2)20/h6-7H,4-5H2,1-3H3,(H,17,21)(H,18,22)
InChIKeyTXHAXWRTTSMTDH-UHFFFAOYSA-N
XLogP2.18
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513232
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide
CID 23046648
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
2-acetamido-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 110687101
N-[2,5-dimethoxy-4-(propanoylamino)phenyl]propanamide
CID 146415874
N-(2-chloro-4,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 18139937
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
2-chloro-N-(4-hydroxy-2,5-dimethoxyphenyl)acetamide
CID 91138680
N-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentanamide
CID 43040630
N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]acetamide
CID 162343437

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The IUPAC name of N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide (CID 23513212) is N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The canonical SMILES for N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide is COc1cc(NC(=O)CC(C)=O)c(Cl)cc1NC(=O)CC(C)=O.
What is the InChIKey of N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The InChIKey is TXHAXWRTTSMTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c1-8(19)4-14(21)17-11-7-13(23-3)12(6-10(11)16)18-15(22)5-9(2)20/h6-7H,4-5H2,1-3H3,(H,17,21)(H,18,22).
What are the key properties of N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide has a molecular weight of 340.76 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide is sourced from PubChem (CID 23513212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).