(2-oxochromen-4-yl) 4-propan-2-yloxybenzoate

C19H16O5 — CID 888914

IUPAC(2-oxochromen-4-yl) 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2cc(=O)oc3ccccc23)cc1
InChIInChI=1S/C19H16O5/c1-12(2)22-14-9-7-13(8-10-14)19(21)24-17-11-18(20)23-16-6-4-3-5-15(16)17/h3-12H,1-2H3
InChIKeyLCVIERINSCJDHL-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.80
Rot. Bonds4

About (2-oxochromen-4-yl) 4-propan-2-yloxybenzoate

(2-oxochromen-4-yl) 4-propan-2-yloxybenzoate (PubChem CID 888914) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2-oxochromen-4-yl) 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(2-oxochromen-4-yl) 4-propan-2-yloxybenzoate
PubChem CID888914
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(2-oxochromen-4-yl) 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2cc(=O)oc3ccccc23)cc1
InChIInChI=1S/C19H16O5/c1-12(2)22-14-9-7-13(8-10-14)19(21)24-17-11-18(20)23-16-6-4-3-5-15(16)17/h3-12H,1-2H3
InChIKeyLCVIERINSCJDHL-UHFFFAOYSA-N
XLogP3.80
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.80
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

(2-oxochromen-4-yl) 4-phenylmethoxybenzoate
CID 3794106
(2-oxochromen-4-yl) 2,2-dichloroacetate
CID 119090067
(2-oxochromen-4-yl) 2-bromoacetate
CID 71403305
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
(3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate
CID 19929192
(2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate
CID 91739886
2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
CID 167114866
4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxychromen-2-one
CID 71462078
1-benzofuran-2-yl-(4-propan-2-yloxyphenyl)methanone
CID 29075985
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
dibenzofuran-2-yl 3,4-dimethoxybenzoate
CID 4003499
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
CID 132502490

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-4-yl) 4-propan-2-yloxybenzoate?
The IUPAC name of (2-oxochromen-4-yl) 4-propan-2-yloxybenzoate (CID 888914) is (2-oxochromen-4-yl) 4-propan-2-yloxybenzoate.
What is the SMILES notation for (2-oxochromen-4-yl) 4-propan-2-yloxybenzoate?
The canonical SMILES for (2-oxochromen-4-yl) 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)Oc2cc(=O)oc3ccccc23)cc1.
What is the InChIKey of (2-oxochromen-4-yl) 4-propan-2-yloxybenzoate?
The InChIKey is LCVIERINSCJDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-12(2)22-14-9-7-13(8-10-14)19(21)24-17-11-18(20)23-16-6-4-3-5-15(16)17/h3-12H,1-2H3.
What are the key properties of (2-oxochromen-4-yl) 4-propan-2-yloxybenzoate?
(2-oxochromen-4-yl) 4-propan-2-yloxybenzoate has a molecular weight of 324.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-4-yl) 4-propan-2-yloxybenzoate is sourced from PubChem (CID 888914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).