[(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate

C19H15ClO4 — CID 134912189

IUPAC[(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate
SMILESCCC(=O)OC(c1ccccc1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C19H15ClO4/c1-2-17(21)24-18(12-6-4-3-5-7-12)15-11-13-10-14(20)8-9-16(13)23-19(15)22/h3-11,18H,2H2,1H3
InChIKeyQBDSVNLIWOXUMA-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.49
Rot. Bonds4

About [(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate

[(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate (PubChem CID 134912189) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is [(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate.

Molecular Properties

Compound Name[(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate
PubChem CID134912189
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name[(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate
SMILESCCC(=O)OC(c1ccccc1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C19H15ClO4/c1-2-17(21)24-18(12-6-4-3-5-7-12)15-11-13-10-14(20)8-9-16(13)23-19(15)22/h3-11,18H,2H2,1H3
InChIKeyQBDSVNLIWOXUMA-UHFFFAOYSA-N
XLogP4.49
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Chloroflavone
CID 248021
3,6-Dichloro-2'-isopropyloxy-4'-methylflavone
CID 252716
Methyl 5-chloro-2-methoxybenzoate
CID 118574
6-Chloro-2-oxo-2H-chromene-3-carboxylic acid
CID 271643
7-[(3-Chlorobenzyl)oxy]-2-oxo-2H-chromene-4-carbaldehyde
CID 16750123
3'-Chloroflavone
CID 466272
6-Chlorocoumarin
CID 16321
3,6-Dichloro-2-phenyl-4h-chromen-4-one
CID 252696
7-[(3-chlorophenyl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 882744
6-Chloro-2-(4-fluorophenyl)chromen-4-one
CID 919250
Benzoic acid, 4-chlorophenyl ester
CID 347761
6-Chlorochroman-4-one
CID 95273

Frequently Asked Questions

What is the IUPAC name of [(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate?
The IUPAC name of [(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate (CID 134912189) is [(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate.
What is the SMILES notation for [(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate?
The canonical SMILES for [(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate is CCC(=O)OC(c1ccccc1)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of [(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate?
The InChIKey is QBDSVNLIWOXUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-2-17(21)24-18(12-6-4-3-5-7-12)15-11-13-10-14(20)8-9-16(13)23-19(15)22/h3-11,18H,2H2,1H3.
What are the key properties of [(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate?
[(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate has a molecular weight of 342.78 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-chloro-2-oxochromen-3-yl)-phenylmethyl] propanoate is sourced from PubChem (CID 134912189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).