(4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate

C22H20O4 — CID 20998224

IUPAC(4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate
SMILESO=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)C1CCCCC1
InChIInChI=1S/C22H20O4/c23-19-17-13-7-8-14-18(17)25-20(15-9-3-1-4-10-15)21(19)26-22(24)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2
InChIKeyNYHUNGAEXKMKMX-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.95
Rot. Bonds3

About (4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate

(4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate (PubChem CID 20998224) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate
PubChem CID20998224
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name(4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate
SMILESO=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)C1CCCCC1
InChIInChI=1S/C22H20O4/c23-19-17-13-7-8-14-18(17)25-20(15-9-3-1-4-10-15)21(19)26-22(24)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2
InChIKeyNYHUNGAEXKMKMX-UHFFFAOYSA-N
XLogP4.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate
CID 7747103
(4-oxo-2-phenylchromen-3-yl) 2-methylprop-2-enoate
CID 2752530
(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate
CID 1178206
2-(4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 735034
(4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate
CID 734941
2-(4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 735033
[4-(cyclohexanecarbonyloxy)-2,3-dimethoxynaphthalen-1-yl] cyclohexanecarboxylate
CID 19886717
N-cyclohexyl-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanamide
CID 46303054
3-(oxiran-2-ylmethoxy)-2-phenylchromen-4-one
CID 87249691
3-phenacyloxy-2-phenylchromen-4-one
CID 7730834
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
3-hydroxy-2-phenylchromen-4-one;iron
CID 161072875

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate?
The IUPAC name of (4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate (CID 20998224) is (4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate.
What is the SMILES notation for (4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate?
The canonical SMILES for (4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate is O=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)C1CCCCC1.
What is the InChIKey of (4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate?
The InChIKey is NYHUNGAEXKMKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c23-19-17-13-7-8-14-18(17)25-20(15-9-3-1-4-10-15)21(19)26-22(24)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2.
What are the key properties of (4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate?
(4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate is sourced from PubChem (CID 20998224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).