5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one

C16H15Cl2NO4 — CID 3165150

IUPAC5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one
SMILESCCOc1cc(Cl)c(Cl)c2cc(C(=O)N3CCCC3)c(=O)oc12
InChIInChI=1S/C16H15Cl2NO4/c1-2-22-12-8-11(17)13(18)9-7-10(16(21)23-14(9)12)15(20)19-5-3-4-6-19/h7-8H,2-6H2,1H3
InChIKeyWKGWGTDEZOSUKH-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.73
Rot. Bonds3

About 5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one

5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one (PubChem CID 3165150) has the molecular formula C16H15Cl2NO4 and a molecular weight of 356.21 g/mol. Its IUPAC name is 5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one
PubChem CID3165150
Molecular FormulaC16H15Cl2NO4
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one
SMILESCCOc1cc(Cl)c(Cl)c2cc(C(=O)N3CCCC3)c(=O)oc12
InChIInChI=1S/C16H15Cl2NO4/c1-2-22-12-8-11(17)13(18)9-7-10(16(21)23-14(9)12)15(20)19-5-3-4-6-19/h7-8H,2-6H2,1H3
InChIKeyWKGWGTDEZOSUKH-UHFFFAOYSA-N
XLogP3.73
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.73
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-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one
CID 72715692
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808998
[4-(2-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 27535905
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
3-chloro-4-ethoxy-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 100774361
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
(4-bromo-2-ethoxy-5-fluorophenyl)-piperidin-1-ylmethanone
CID 164882888
3-[4-(6-cyclopropylpyridazin-3-yl)piperazine-1-carbonyl]-8-ethoxychromen-2-one
CID 122279257

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one?
The IUPAC name of 5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one (CID 3165150) is 5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one?
The canonical SMILES for 5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one is CCOc1cc(Cl)c(Cl)c2cc(C(=O)N3CCCC3)c(=O)oc12.
What is the InChIKey of 5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one?
The InChIKey is WKGWGTDEZOSUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4/c1-2-22-12-8-11(17)13(18)9-7-10(16(21)23-14(9)12)15(20)19-5-3-4-6-19/h7-8H,2-6H2,1H3.
What are the key properties of 5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one?
5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one has a molecular weight of 356.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 3165150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).