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

C16H19ClN2O5 — CID 23513232

IUPACN-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
SMILESCCOc1cc(NC(=O)CC(C)=O)c(Cl)cc1NC(=O)CC(C)=O
InChIInChI=1S/C16H19ClN2O5/c1-4-24-14-8-12(18-15(22)5-9(2)20)11(17)7-13(14)19-16(23)6-10(3)21/h7-8H,4-6H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyWCVUQOHOVVQTSN-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.57
Rot. Bonds8

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

N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide (PubChem CID 23513232) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
PubChem CID23513232
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC NameN-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
SMILESCCOc1cc(NC(=O)CC(C)=O)c(Cl)cc1NC(=O)CC(C)=O
InChIInChI=1S/C16H19ClN2O5/c1-4-24-14-8-12(18-15(22)5-9(2)20)11(17)7-13(14)19-16(23)6-10(3)21/h7-8H,4-6H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyWCVUQOHOVVQTSN-UHFFFAOYSA-N
XLogP2.57
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.57
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-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513212
N-(2-chloro-4,5-diethoxyphenyl)propanamide
CID 852887
N-[3-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513215
5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
CID 54486793
N-(2-chloro-4,5-diethoxyphenyl)-2-phenylacetamide
CID 852877
N-[4-(bromomethyl)-2-chloro-5-ethoxyphenyl]acetamide
CID 156782356
2-amino-N-(4-chloro-2-ethoxyphenyl)acetamide;hydrochloride
CID 119337558
N-(2,4-dichloro-5-propoxyphenyl)acetamide
CID 165356736
N-(5-chloro-2-ethoxyphenyl)butanamide
CID 61062519
N-(4-ethoxy-3-methoxyphenyl)-3-oxobutanamide
CID 18072376
N-(2-chloro-4,5-dimethoxyphenyl)-2-ethoxybenzamide
CID 30804314
N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide
CID 3173030

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The IUPAC name of N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide (CID 23513232) is N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The canonical SMILES for N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide is CCOc1cc(NC(=O)CC(C)=O)c(Cl)cc1NC(=O)CC(C)=O.
What is the InChIKey of N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The InChIKey is WCVUQOHOVVQTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-4-24-14-8-12(18-15(22)5-9(2)20)11(17)7-13(14)19-16(23)6-10(3)21/h7-8H,4-6H2,1-3H3,(H,18,22)(H,19,23).
What are the key properties of N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide has a molecular weight of 354.79 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide is sourced from PubChem (CID 23513232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).