methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate

C20H18BrNO3 — CID 46237898

IUPACmethyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
SMILESCOC(=O)C(Cc1c2ccccc2c(Br)c2ccccc12)NC(C)=O
InChIInChI=1S/C20H18BrNO3/c1-12(23)22-18(20(24)25-2)11-17-13-7-3-5-9-15(13)19(21)16-10-6-4-8-14(16)17/h3-10,18H,11H2,1-2H3,(H,22,23)
InChIKeyODBRWYHVLLITAP-UHFFFAOYSA-N
MW400.27 g/mol
LogP3.98
Rot. Bonds4

About methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate

methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate (PubChem CID 46237898) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
PubChem CID46237898
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Namemethyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
SMILESCOC(=O)C(Cc1c2ccccc2c(Br)c2ccccc12)NC(C)=O
InChIInChI=1S/C20H18BrNO3/c1-12(23)22-18(20(24)25-2)11-17-13-7-3-5-9-15(13)19(21)16-10-6-4-8-14(16)17/h3-10,18H,11H2,1-2H3,(H,22,23)
InChIKeyODBRWYHVLLITAP-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate (CID 46237898) is methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate is COC(=O)C(Cc1c2ccccc2c(Br)c2ccccc12)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate?
The InChIKey is ODBRWYHVLLITAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-12(23)22-18(20(24)25-2)11-17-13-7-3-5-9-15(13)19(21)16-10-6-4-8-14(16)17/h3-10,18H,11H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate?
methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate has a molecular weight of 400.27 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate is sourced from PubChem (CID 46237898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).