(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate

C30H22O4 — CID 23965174

IUPAC(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1ccccc1CCc1ccccc1
InChIInChI=1S/C30H22O4/c31-29-26-18-17-24(19-28(26)33-20-27(29)22-11-5-2-6-12-22)34-30(32)25-14-8-7-13-23(25)16-15-21-9-3-1-4-10-21/h1-14,17-20H,15-16H2
InChIKeyIOCFKVKHVWZYNZ-UHFFFAOYSA-N
MW446.50 g/mol
LogP6.46
Rot. Bonds6

About (4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate

(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate (PubChem CID 23965174) has the molecular formula C30H22O4 and a molecular weight of 446.50 g/mol. Its IUPAC name is (4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate.

Molecular Properties

Compound Name(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate
PubChem CID23965174
Molecular FormulaC30H22O4
Molecular Weight446.50 g/mol
Exact Mass446.15
IUPAC Name(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1ccccc1CCc1ccccc1
InChIInChI=1S/C30H22O4/c31-29-26-18-17-24(19-28(26)33-20-27(29)22-11-5-2-6-12-22)34-30(32)25-14-8-7-13-23(25)16-15-21-9-3-1-4-10-21/h1-14,17-20H,15-16H2
InChIKeyIOCFKVKHVWZYNZ-UHFFFAOYSA-N
XLogP6.46
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
(4-oxo-3-phenylchromen-7-yl) 2-oxochromene-3-carboxylate
CID 992388
(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
CID 8912910
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
(4-oxo-3-phenylchromen-7-yl) 4-[hydroxy(oxido)amino]benzoate
CID 163174040
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410
(4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate
CID 163179011
(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate
CID 19181435

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate?
The IUPAC name of (4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate (CID 23965174) is (4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate.
What is the SMILES notation for (4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate?
The canonical SMILES for (4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate is O=C(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1ccccc1CCc1ccccc1.
What is the InChIKey of (4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate?
The InChIKey is IOCFKVKHVWZYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O4/c31-29-26-18-17-24(19-28(26)33-20-27(29)22-11-5-2-6-12-22)34-30(32)25-14-8-7-13-23(25)16-15-21-9-3-1-4-10-21/h1-14,17-20H,15-16H2.
What are the key properties of (4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate?
(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate has a molecular weight of 446.50 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate is sourced from PubChem (CID 23965174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).