(3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate

C23H24N2O7 — CID 88691780

IUPAC(3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate
SMILESCC(=O)Nc1cccc(OCCCCC(=O)Oc2cccc(NC(C)=O)c2C=O)c1C=O
InChIInChI=1S/C23H24N2O7/c1-15(28)24-19-7-5-9-21(17(19)13-26)31-12-4-3-11-23(30)32-22-10-6-8-20(18(22)14-27)25-16(2)29/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyDHQIEGRVFKZTMW-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.38
Rot. Bonds11

About (3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate

(3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate (PubChem CID 88691780) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is (3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate.

Molecular Properties

Compound Name(3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate
PubChem CID88691780
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name(3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate
SMILESCC(=O)Nc1cccc(OCCCCC(=O)Oc2cccc(NC(C)=O)c2C=O)c1C=O
InChIInChI=1S/C23H24N2O7/c1-15(28)24-19-7-5-9-21(17(19)13-26)31-12-4-3-11-23(30)32-22-10-6-8-20(18(22)14-27)25-16(2)29/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyDHQIEGRVFKZTMW-UHFFFAOYSA-N
XLogP3.38
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-acetamidophenoxy)butoxy]phenyl]acetamide
CID 3708150
N-(3-acetamido-2-formylphenyl)acetamide
CID 54088843
N-[2-[10-(2-acetamidophenoxy)decoxy]phenyl]acetamide
CID 4569719
N-[2-(5-hydrazinyl-5-oxopentoxy)phenyl]acetamide
CID 63576193
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
methyl 4-formyl-3,5-bis(11-methoxy-11-oxoundecoxy)benzoate
CID 15432843
N-[2-formyl-3-(methoxymethoxy)phenyl]-2,2-dimethylpropanamide
CID 21082663
2-[3-(2,2-dimethylpropanoylamino)-2-formylphenoxy]acetic acid
CID 21082629
N-[2-[2-(2-methylphenoxy)ethoxy]phenyl]acetamide
CID 9017902
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate
CID 54307319

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate?
The IUPAC name of (3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate (CID 88691780) is (3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate.
What is the SMILES notation for (3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate?
The canonical SMILES for (3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate is CC(=O)Nc1cccc(OCCCCC(=O)Oc2cccc(NC(C)=O)c2C=O)c1C=O.
What is the InChIKey of (3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate?
The InChIKey is DHQIEGRVFKZTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-15(28)24-19-7-5-9-21(17(19)13-26)31-12-4-3-11-23(30)32-22-10-6-8-20(18(22)14-27)25-16(2)29/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of (3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate?
(3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate has a molecular weight of 440.45 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2-formylphenyl) 5-(3-acetamido-2-formylphenoxy)pentanoate is sourced from PubChem (CID 88691780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).