(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate

C19H15ClO4 — CID 2730629

IUPAC(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)c3ccccc3Cl)ccc12
InChIInChI=1S/C19H15ClO4/c1-2-5-12-10-18(21)24-17-11-13(8-9-14(12)17)23-19(22)15-6-3-4-7-16(15)20/h3-4,6-11H,2,5H2,1H3
InChIKeyOXWYEEDMIUFLHK-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.62
Rot. Bonds4

About (2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate

(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate (PubChem CID 2730629) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is (2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate.

Molecular Properties

Compound Name(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
PubChem CID2730629
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)c3ccccc3Cl)ccc12
InChIInChI=1S/C19H15ClO4/c1-2-5-12-10-18(21)24-17-11-13(8-9-14(12)17)23-19(22)15-6-3-4-7-16(15)20/h3-4,6-11H,2,5H2,1H3
InChIKeyOXWYEEDMIUFLHK-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(2-oxo-4-propylchromen-7-yl) 5,6-dichloropyridine-3-carboxylate
CID 7750795
(2-oxo-4-propylchromen-7-yl) 4-fluorobenzoate
CID 7923721
(2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7923726
(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate
CID 7925911
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 23827898
(2-oxo-4-propylchromen-7-yl) 2-(2-methylphenoxy)acetate
CID 7750798
(2-oxo-4-propylchromen-7-yl) 2-(2-methoxyphenoxy)acetate
CID 7923747
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
(2-oxo-4-propylchromen-7-yl) 3-thiophen-2-ylprop-2-enoate
CID 2730624

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate?
The IUPAC name of (2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate (CID 2730629) is (2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate.
What is the SMILES notation for (2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate?
The canonical SMILES for (2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate is CCCc1cc(=O)oc2cc(OC(=O)c3ccccc3Cl)ccc12.
What is the InChIKey of (2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate?
The InChIKey is OXWYEEDMIUFLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-2-5-12-10-18(21)24-17-11-13(8-9-14(12)17)23-19(22)15-6-3-4-7-16(15)20/h3-4,6-11H,2,5H2,1H3.
What are the key properties of (2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate?
(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate has a molecular weight of 342.78 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate is sourced from PubChem (CID 2730629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).