propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate

C22H22O5 — CID 23878292

IUPACpropan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
SMILESCCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)OC(C)C
InChIInChI=1S/C22H22O5/c1-4-19(22(24)25-14(2)3)26-16-10-11-17-18(15-8-6-5-7-9-15)13-21(23)27-20(17)12-16/h5-14,19H,4H2,1-3H3
InChIKeyCCIWOZYQDLROSN-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.57
Rot. Bonds6

About propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate

propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate (PubChem CID 23878292) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
PubChem CID23878292
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Namepropan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
SMILESCCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)OC(C)C
InChIInChI=1S/C22H22O5/c1-4-19(22(24)25-14(2)3)26-16-10-11-17-18(15-8-6-5-7-9-15)13-21(23)27-20(17)12-16/h5-14,19H,4H2,1-3H3
InChIKeyCCIWOZYQDLROSN-UHFFFAOYSA-N
XLogP4.57
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
7-ethoxy-4-phenylchromen-2-one
CID 678937
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
7-[(2R)-1-methoxypropan-2-yl]oxy-4-phenylchromen-2-one
CID 172878951
propan-2-yl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672618
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845
propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 174138415
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
CID 102074481
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate?
The IUPAC name of propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate (CID 23878292) is propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate.
What is the SMILES notation for propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate?
The canonical SMILES for propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate is CCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate?
The InChIKey is CCIWOZYQDLROSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-4-19(22(24)25-14(2)3)26-16-10-11-17-18(15-8-6-5-7-9-15)13-21(23)27-20(17)12-16/h5-14,19H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate?
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate has a molecular weight of 366.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate is sourced from PubChem (CID 23878292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).