(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate

C24H24BrNO5 — CID 30421508

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)OCc2cc(=O)oc3cc(Br)ccc23)cc1
InChIInChI=1S/C24H24BrNO5/c1-24(2,3)17-6-4-15(5-7-17)23(29)26-11-10-21(27)30-14-16-12-22(28)31-20-13-18(25)8-9-19(16)20/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,29)
InChIKeyGPSOQPOKDCYNLS-UHFFFAOYSA-N
MW486.36 g/mol
LogP4.72
Rot. Bonds6

About (7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate

(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 30421508) has the molecular formula C24H24BrNO5 and a molecular weight of 486.36 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID30421508
Molecular FormulaC24H24BrNO5
Molecular Weight486.36 g/mol
Exact Mass485.08
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)OCc2cc(=O)oc3cc(Br)ccc23)cc1
InChIInChI=1S/C24H24BrNO5/c1-24(2,3)17-6-4-15(5-7-17)23(29)26-11-10-21(27)30-14-16-12-22(28)31-20-13-18(25)8-9-19(16)20/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,29)
InChIKeyGPSOQPOKDCYNLS-UHFFFAOYSA-N
XLogP4.72
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 30398870
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3288481
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 30404836
(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 4001367
(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58989116
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate
CID 39967300

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate (CID 30421508) is (7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate is CC(C)(C)c1ccc(C(=O)NCCC(=O)OCc2cc(=O)oc3cc(Br)ccc23)cc1.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is GPSOQPOKDCYNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO5/c1-24(2,3)17-6-4-15(5-7-17)23(29)26-11-10-21(27)30-14-16-12-22(28)31-20-13-18(25)8-9-19(16)20/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,29).
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate?
(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 486.36 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 30421508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).