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[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate

C22H22BrNO5 — CID 55524308

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc(Br)cc1)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C22H22BrNO5/c1-14(22(27)24-18-12-13-28-20-5-3-2-4-17(18)20)29-21(26)11-10-19(25)15-6-8-16(23)9-7-15/h2-9,14,18H,10-13H2,1H3,(H,24,27)
InChIKeyBCYYVXJCCQXHHX-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.98
Rot. Bonds7

About [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 55524308) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID55524308
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc(Br)cc1)C(=O)NC1CCOc2ccccc21
InChIInChI=1S/C22H22BrNO5/c1-14(22(27)24-18-12-13-28-20-5-3-2-4-17(18)20)29-21(26)11-10-19(25)15-6-8-16(23)9-7-15/h2-9,14,18H,10-13H2,1H3,(H,24,27)
InChIKeyBCYYVXJCCQXHHX-UHFFFAOYSA-N
XLogP3.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate (CID 55524308) is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate is CC(OC(=O)CCC(=O)c1ccc(Br)cc1)C(=O)NC1CCOc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is BCYYVXJCCQXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-14(22(27)24-18-12-13-28-20-5-3-2-4-17(18)20)29-21(26)11-10-19(25)15-6-8-16(23)9-7-15/h2-9,14,18H,10-13H2,1H3,(H,24,27).
What are the key properties of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 460.32 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 55524308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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