[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate

C22H24BrNO6 — CID 42968015

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C22H24BrNO6/c1-5-9-29-20-18(23)11-16(12-19(20)28-4)22(27)30-14(3)21(26)24-17-8-6-7-15(10-17)13(2)25/h6-8,10-12,14H,5,9H2,1-4H3,(H,24,26)
InChIKeyCJTWBNSJWVOIHL-UHFFFAOYSA-N
MW478.34 g/mol
LogP4.63
Rot. Bonds9

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 42968015) has the molecular formula C22H24BrNO6 and a molecular weight of 478.34 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID42968015
Molecular FormulaC22H24BrNO6
Molecular Weight478.34 g/mol
Exact Mass477.08
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C22H24BrNO6/c1-5-9-29-20-18(23)11-16(12-19(20)28-4)22(27)30-14(3)21(26)24-17-8-6-7-15(10-17)13(2)25/h6-8,10-12,14H,5,9H2,1-4H3,(H,24,26)
InChIKeyCJTWBNSJWVOIHL-UHFFFAOYSA-N
XLogP4.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate with MolForge

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Related Compounds

[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014449
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate
CID 55424346
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42969701
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42973698
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500969
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013359
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 46794748
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42900821
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8853707
3-bromo-5-methoxy-N-phenyl-4-propoxybenzamide
CID 3931758

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate (CID 42968015) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)cc1OC.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is CJTWBNSJWVOIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO6/c1-5-9-29-20-18(23)11-16(12-19(20)28-4)22(27)30-14(3)21(26)24-17-8-6-7-15(10-17)13(2)25/h6-8,10-12,14H,5,9H2,1-4H3,(H,24,26).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 478.34 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 42968015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).