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

C22H22BrNO5 — CID 55524308

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

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

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Related Compounds

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-naphthalen-2-ylacetate
CID 55526216
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 7132411
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 55569612
[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 30442437
[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 30442448
N-(3,4-dihydro-2H-chromen-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43077858
(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300423
(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306428
N-(3,4-dihydro-2H-chromen-4-yl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 18164395
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55526351

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).