propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate

C21H19ClO5 — CID 174138415

IUPACpropan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCC(C)OC(=O)C(C)Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C21H19ClO5/c1-12(2)25-21(24)13(3)26-14-8-9-16-17(11-20(23)27-19(16)10-14)15-6-4-5-7-18(15)22/h4-13H,1-3H3
InChIKeyUKBAQKYJAUDHDT-UHFFFAOYSA-N
MW386.83 g/mol
LogP4.83
Rot. Bonds5

About propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate

propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate (PubChem CID 174138415) has the molecular formula C21H19ClO5 and a molecular weight of 386.83 g/mol. Its IUPAC name is propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
PubChem CID174138415
Molecular FormulaC21H19ClO5
Molecular Weight386.83 g/mol
Exact Mass386.09
IUPAC Namepropan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCC(C)OC(=O)C(C)Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C21H19ClO5/c1-12(2)25-21(24)13(3)26-14-8-9-16-17(11-20(23)27-19(16)10-14)15-6-4-5-7-18(15)22/h4-13H,1-3H3
InChIKeyUKBAQKYJAUDHDT-UHFFFAOYSA-N
XLogP4.83
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxy-N-(1-cyclopentylpropan-2-yl)propanamide
CID 155119674
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 138490773
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid
CID 155119669
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
CID 23878292
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate
CID 906171
4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one
CID 142547510
4-[[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 982177
2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxy-N-pyridin-2-ylpropanamide
CID 138490882

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate?
The IUPAC name of propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate (CID 174138415) is propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate is CC(C)OC(=O)C(C)Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2c1.
What is the InChIKey of propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate?
The InChIKey is UKBAQKYJAUDHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO5/c1-12(2)25-21(24)13(3)26-14-8-9-16-17(11-20(23)27-19(16)10-14)15-6-4-5-7-18(15)22/h4-13H,1-3H3.
What are the key properties of propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate?
propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate has a molecular weight of 386.83 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 174138415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).