6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one

C17H20ClNO3 — CID 111543770

IUPAC6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2oc(=O)cc(CN3CCC(CO)C3)c2cc1Cl
InChIInChI=1S/C17H20ClNO3/c1-2-12-5-16-14(7-15(12)18)13(6-17(21)22-16)9-19-4-3-11(8-19)10-20/h5-7,11,20H,2-4,8-10H2,1H3
InChIKeyYWWIJURIMYEWIU-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.82
Rot. Bonds4

About 6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one

6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one (PubChem CID 111543770) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
PubChem CID111543770
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2oc(=O)cc(CN3CCC(CO)C3)c2cc1Cl
InChIInChI=1S/C17H20ClNO3/c1-2-12-5-16-14(7-15(12)18)13(6-17(21)22-16)9-19-4-3-11(8-19)10-20/h5-7,11,20H,2-4,8-10H2,1H3
InChIKeyYWWIJURIMYEWIU-UHFFFAOYSA-N
XLogP2.82
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
CID 111113877
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111543735
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
CID 55470792
4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 55355688
1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42926322
6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 55351153
4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one
CID 62061488
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111114080
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one
CID 99802605
4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 99774676

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one (CID 111543770) is 6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one is CCc1cc2oc(=O)cc(CN3CCC(CO)C3)c2cc1Cl.
What is the InChIKey of 6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one?
The InChIKey is YWWIJURIMYEWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-2-12-5-16-14(7-15(12)18)13(6-17(21)22-16)9-19-4-3-11(8-19)10-20/h5-7,11,20H,2-4,8-10H2,1H3.
What are the key properties of 6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one?
6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one has a molecular weight of 321.80 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 111543770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).