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

C22H24N2O6 — CID 101275812

IUPACN-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide
SMILESCOc1ccc(NC(=O)CC(C)=O)cc1-c1cc(NC(=O)CC(C)=O)ccc1OC
InChIInChI=1S/C22H24N2O6/c1-13(25)9-21(27)23-15-5-7-19(29-3)17(11-15)18-12-16(6-8-20(18)30-4)24-22(28)10-14(2)26/h5-8,11-12H,9-10H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyBCXHEECGBLKVDS-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.21
Rot. Bonds9

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

N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide (PubChem CID 101275812) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide
PubChem CID101275812
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC NameN-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide
SMILESCOc1ccc(NC(=O)CC(C)=O)cc1-c1cc(NC(=O)CC(C)=O)ccc1OC
InChIInChI=1S/C22H24N2O6/c1-13(25)9-21(27)23-15-5-7-19(29-3)17(11-15)18-12-16(6-8-20(18)30-4)24-22(28)10-14(2)26/h5-8,11-12H,9-10H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyBCXHEECGBLKVDS-UHFFFAOYSA-N
XLogP3.21
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxy-3-methoxyphenyl)-3-oxobutanamide
CID 18072376
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
N-[4-(3-methoxy-4-methylanilino)phenyl]-3-oxobutanamide
CID 110179860
N-(3,4-diiodophenyl)-3-oxobutanamide
CID 19862154
N-(3,4-dimethoxyphenyl)-3-hydroxypropanamide
CID 94259640
N-[3-(4-chlorophenyl)-4-methoxyphenyl]acetamide
CID 10636150
N-[3-ethoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513215
methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate
CID 115174107
5-[2-methoxy-5-(propanoylamino)phenyl]furan-2-carboxylic acid
CID 91688019
2-amino-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 43712593
2-amino-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 43708125
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide?
The IUPAC name of N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide (CID 101275812) is N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide?
The canonical SMILES for N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide is COc1ccc(NC(=O)CC(C)=O)cc1-c1cc(NC(=O)CC(C)=O)ccc1OC.
What is the InChIKey of N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide?
The InChIKey is BCXHEECGBLKVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13(25)9-21(27)23-15-5-7-19(29-3)17(11-15)18-12-16(6-8-20(18)30-4)24-22(28)10-14(2)26/h5-8,11-12H,9-10H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide?
N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide has a molecular weight of 412.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide is sourced from PubChem (CID 101275812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).