[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate

C28H27NO5 — CID 14373562

IUPAC[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate
SMILESCC(C)NCC(COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)OC(=O)c1ccccc1
InChIInChI=1S/C28H27NO5/c1-19(2)29-17-23(33-28(31)21-11-7-4-8-12-21)18-32-22-13-14-24-25(30)16-26(34-27(24)15-22)20-9-5-3-6-10-20/h3-16,19,23,29H,17-18H2,1-2H3
InChIKeyLWQGWUGAEAHQEN-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.06
Rot. Bonds9

About [1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate

[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate (PubChem CID 14373562) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is [1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate
PubChem CID14373562
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate
SMILESCC(C)NCC(COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)OC(=O)c1ccccc1
InChIInChI=1S/C28H27NO5/c1-19(2)29-17-23(33-28(31)21-11-7-4-8-12-21)18-32-22-13-14-24-25(30)16-26(34-27(24)15-22)20-9-5-3-6-10-20/h3-16,19,23,29H,17-18H2,1-2H3
InChIKeyLWQGWUGAEAHQEN-UHFFFAOYSA-N
XLogP5.06
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate
CID 88618409
bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate
CID 88618410
7-[2-hydroxy-3-(2-phenylethylamino)propoxy]-2-phenylchromen-4-one;hydrochloride
CID 14626307
7-(aminomethoxy)-2-phenylchromen-4-one
CID 88981514
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
N-(4-methoxyphenyl)-2-(4-oxo-2-phenylchromen-7-yl)oxyacetamide
CID 44587589
7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxy-2-phenylchromen-4-one
CID 14408569
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
CID 102074481
[1-phenoxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 163634845
2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one
CID 10072111
N-(4-fluorophenyl)-2-(4-oxo-2-phenylchromen-7-yl)oxyacetamide
CID 44587588
7-[(2R)-3-amino-2-hydroxy-4-methylpentoxy]-2-[3,5-bis(phenylmethoxy)phenyl]chromen-4-one
CID 67050427

Frequently Asked Questions

What is the IUPAC name of [1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate?
The IUPAC name of [1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate (CID 14373562) is [1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate.
What is the SMILES notation for [1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate?
The canonical SMILES for [1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate is CC(C)NCC(COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)OC(=O)c1ccccc1.
What is the InChIKey of [1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate?
The InChIKey is LWQGWUGAEAHQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-19(2)29-17-23(33-28(31)21-11-7-4-8-12-21)18-32-22-13-14-24-25(30)16-26(34-27(24)15-22)20-9-5-3-6-10-20/h3-16,19,23,29H,17-18H2,1-2H3.
What are the key properties of [1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate?
[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate has a molecular weight of 457.53 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate is sourced from PubChem (CID 14373562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).