(2-oxochromen-3-yl)-triphenylphosphanium

C27H20O2P+ — CID 45155780

IUPAC(2-oxochromen-3-yl)-triphenylphosphanium
SMILESO=c1oc2ccccc2cc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20O2P/c28-27-26(20-21-12-10-11-19-25(21)29-27)30(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-20H/q+1
InChIKeyGLPWCJAVUQRQGJ-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.41
Rot. Bonds4

About (2-oxochromen-3-yl)-triphenylphosphanium

(2-oxochromen-3-yl)-triphenylphosphanium (PubChem CID 45155780) has the molecular formula C27H20O2P+ and a molecular weight of 407.43 g/mol. Its IUPAC name is (2-oxochromen-3-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(2-oxochromen-3-yl)-triphenylphosphanium
PubChem CID45155780
Molecular FormulaC27H20O2P+
Molecular Weight407.43 g/mol
Exact Mass407.12
IUPAC Name(2-oxochromen-3-yl)-triphenylphosphanium
SMILESO=c1oc2ccccc2cc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20O2P/c28-27-26(20-21-12-10-11-19-25(21)29-27)30(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-20H/q+1
InChIKeyGLPWCJAVUQRQGJ-UHFFFAOYSA-N
XLogP4.41
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylchromen-2-one;hydrochloride
CID 141206894
2-oxochromene-3-carboxylic acid
CID 161011590
3-trimethylsilylchromen-2-one
CID 71378789
3-(trichloromethyl)chromen-2-one
CID 90255631
3-(hydroxymethyl)chromen-2-one
CID 22921481
3-(2-aminoethylsulfanyl)chromen-2-one
CID 134066932
3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one
CID 50941827
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
3-(2,2-diiodoethoxy)chromen-2-one
CID 54237497
acetic acid;3-(hydroxymethyl)chromen-2-one
CID 174966490

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-3-yl)-triphenylphosphanium?
The IUPAC name of (2-oxochromen-3-yl)-triphenylphosphanium (CID 45155780) is (2-oxochromen-3-yl)-triphenylphosphanium.
What is the SMILES notation for (2-oxochromen-3-yl)-triphenylphosphanium?
The canonical SMILES for (2-oxochromen-3-yl)-triphenylphosphanium is O=c1oc2ccccc2cc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-oxochromen-3-yl)-triphenylphosphanium?
The InChIKey is GLPWCJAVUQRQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O2P/c28-27-26(20-21-12-10-11-19-25(21)29-27)30(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-20H/q+1.
What are the key properties of (2-oxochromen-3-yl)-triphenylphosphanium?
(2-oxochromen-3-yl)-triphenylphosphanium has a molecular weight of 407.43 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-3-yl)-triphenylphosphanium is sourced from PubChem (CID 45155780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).