benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate

C43H39NO7 — CID 21279313

IUPACbenzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate
SMILESCCC(NCC(COc1cccc2oc(-c3ccccc3)cc(=O)c12)OC(=O)C(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H39NO7/c1-2-35(42(46)49-28-30-16-7-3-8-17-30)44-27-34(50-43(47)40(32-20-11-5-12-21-32)33-22-13-6-14-23-33)29-48-37-24-15-25-38-41(37)36(45)26-39(51-38)31-18-9-4-10-19-31/h3-26,34-35,40,44H,2,27-29H2,1H3
InChIKeyRWHXMKZOBOIMGC-UHFFFAOYSA-N
MW681.79 g/mol
LogP7.69
Rot. Bonds15

About benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate

benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate (PubChem CID 21279313) has the molecular formula C43H39NO7 and a molecular weight of 681.79 g/mol. Its IUPAC name is benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate
PubChem CID21279313
Molecular FormulaC43H39NO7
Molecular Weight681.79 g/mol
Exact Mass681.27
IUPAC Namebenzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate
SMILESCCC(NCC(COc1cccc2oc(-c3ccccc3)cc(=O)c12)OC(=O)C(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H39NO7/c1-2-35(42(46)49-28-30-16-7-3-8-17-30)44-27-34(50-43(47)40(32-20-11-5-12-21-32)33-22-13-6-14-23-33)29-48-37-24-15-25-38-41(37)36(45)26-39(51-38)31-18-9-4-10-19-31/h3-26,34-35,40,44H,2,27-29H2,1H3
InChIKeyRWHXMKZOBOIMGC-UHFFFAOYSA-N
XLogP7.69
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate with MolForge

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Related Compounds

5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
CID 170409290
5-(3-chloropropoxy)-2-phenylchromen-4-one
CID 14982930
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170602343
5,6-dihydroxy-2-phenyl-7-phenylmethoxychromen-4-one
CID 15108702
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408320
[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate
CID 14373562
5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 13302213
5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408405
CID 172853606
CID 172853606
sodium;5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 132968098
ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate
CID 170409457

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate?
The IUPAC name of benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate (CID 21279313) is benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate.
What is the SMILES notation for benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate?
The canonical SMILES for benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate is CCC(NCC(COc1cccc2oc(-c3ccccc3)cc(=O)c12)OC(=O)C(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate?
The InChIKey is RWHXMKZOBOIMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39NO7/c1-2-35(42(46)49-28-30-16-7-3-8-17-30)44-27-34(50-43(47)40(32-20-11-5-12-21-32)33-22-13-6-14-23-33)29-48-37-24-15-25-38-41(37)36(45)26-39(51-38)31-18-9-4-10-19-31/h3-26,34-35,40,44H,2,27-29H2,1H3.
What are the key properties of benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate?
benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate has a molecular weight of 681.79 g/mol, XLogP of 7.69, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate is sourced from PubChem (CID 21279313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).