1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one

C23H31NO3 — CID 90585908

IUPAC1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCCCCC1CCC(C(=O)N2CCC3(CC(=O)c4ccccc4O3)C2)CC1
InChIInChI=1S/C23H31NO3/c1-2-3-6-17-9-11-18(12-10-17)22(26)24-14-13-23(16-24)15-20(25)19-7-4-5-8-21(19)27-23/h4-5,7-8,17-18H,2-3,6,9-16H2,1H3
InChIKeyPTFIMMWKSSLHRB-UHFFFAOYSA-N
MW369.50 g/mol
LogP4.62
Rot. Bonds4

About 1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 90585908) has the molecular formula C23H31NO3 and a molecular weight of 369.50 g/mol. Its IUPAC name is 1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID90585908
Molecular FormulaC23H31NO3
Molecular Weight369.50 g/mol
Exact Mass369.23
IUPAC Name1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCCCCC1CCC(C(=O)N2CCC3(CC(=O)c4ccccc4O3)C2)CC1
InChIInChI=1S/C23H31NO3/c1-2-3-6-17-9-11-18(12-10-17)22(26)24-14-13-23(16-24)15-20(25)19-7-4-5-8-21(19)27-23/h4-5,7-8,17-18H,2-3,6,9-16H2,1H3
InChIKeyPTFIMMWKSSLHRB-UHFFFAOYSA-N
XLogP4.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 90585908) is 1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one is CCCCC1CCC(C(=O)N2CCC3(CC(=O)c4ccccc4O3)C2)CC1.
What is the InChIKey of 1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is PTFIMMWKSSLHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-2-3-6-17-9-11-18(12-10-17)22(26)24-14-13-23(16-24)15-20(25)19-7-4-5-8-21(19)27-23/h4-5,7-8,17-18H,2-3,6,9-16H2,1H3.
What are the key properties of 1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 369.50 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-butylcyclohexanecarbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 90585908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).