benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate

C17H16O4 — CID 142101371

IUPACbenzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC(=O)O2.c1ccccc1
InChIInChI=1S/C11H10O4.C6H6/c1-7(12)14-9-3-4-10-8(6-9)2-5-11(13)15-10;1-2-4-6-5-3-1/h3-4,6H,2,5H2,1H3;1-6H
InChIKeyHYXLBWYDGLEHRN-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.15
Rot. Bonds1

About benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate

benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate (PubChem CID 142101371) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate.

Molecular Properties

Compound Namebenzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate
PubChem CID142101371
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namebenzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC(=O)O2.c1ccccc1
InChIInChI=1S/C11H10O4.C6H6/c1-7(12)14-9-3-4-10-8(6-9)2-5-11(13)15-10;1-2-4-6-5-3-1/h3-4,6H,2,5H2,1H3;1-6H
InChIKeyHYXLBWYDGLEHRN-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.15
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

(2-oxo-3,4-dihydrochromen-6-yl) 4-butoxybenzoate
CID 102080102
6-acetyl-3,4-dihydrochromen-2-one
CID 14614729
3,4-dihydro-1,2-benzodioxin-6-yl acetate
CID 174250034
(2-oxo-3H-1-benzofuran-5-yl) prop-2-enoate
CID 59090463
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one
CID 21287289
ethane;6-propan-2-yl-3,4-dihydrochromen-2-one
CID 154661810
3,4,6,7-tetrahydropyrano[3,2-g]chromene-2,8-dione
CID 612770
(2-oxo-3H-1-benzofuran-5-yl) 3-chlorobenzoate
CID 46944674
6-acetyloxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 13439064
[4-(2,6-dioxooxan-3-yl)phenyl] acetate
CID 88789731
lithium;hydride;phenyl acetate
CID 173276859

Frequently Asked Questions

What is the IUPAC name of benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate?
The IUPAC name of benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate (CID 142101371) is benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate.
What is the SMILES notation for benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate?
The canonical SMILES for benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate is CC(=O)Oc1ccc2c(c1)CCC(=O)O2.c1ccccc1.
What is the InChIKey of benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate?
The InChIKey is HYXLBWYDGLEHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4.C6H6/c1-7(12)14-9-3-4-10-8(6-9)2-5-11(13)15-10;1-2-4-6-5-3-1/h3-4,6H,2,5H2,1H3;1-6H.
What are the key properties of benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate?
benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate has a molecular weight of 284.31 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate is sourced from PubChem (CID 142101371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).