ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one

C22H33NO2 — CID 143737535

IUPACethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one
SMILESCC.CCCC(C)=O.Cc1ccc2c(c1)C(Cc1cc[nH]c1)CCO2
InChIInChI=1S/C15H17NO.C5H10O.C2H6/c1-11-2-3-15-14(8-11)13(5-7-17-15)9-12-4-6-16-10-12;1-3-4-5(2)6;1-2/h2-4,6,8,10,13,16H,5,7,9H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeyHFSMDUBQDLKNCG-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.83
Rot. Bonds4

About ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one

ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one (PubChem CID 143737535) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one.

Molecular Properties

Compound Nameethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one
PubChem CID143737535
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Nameethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one
SMILESCC.CCCC(C)=O.Cc1ccc2c(c1)C(Cc1cc[nH]c1)CCO2
InChIInChI=1S/C15H17NO.C5H10O.C2H6/c1-11-2-3-15-14(8-11)13(5-7-17-15)9-12-4-6-16-10-12;1-3-4-5(2)6;1-2/h2-4,6,8,10,13,16H,5,7,9H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeyHFSMDUBQDLKNCG-UHFFFAOYSA-N
XLogP5.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one?
The IUPAC name of ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one (CID 143737535) is ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one.
What is the SMILES notation for ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one?
The canonical SMILES for ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one is CC.CCCC(C)=O.Cc1ccc2c(c1)C(Cc1cc[nH]c1)CCO2.
What is the InChIKey of ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one?
The InChIKey is HFSMDUBQDLKNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO.C5H10O.C2H6/c1-11-2-3-15-14(8-11)13(5-7-17-15)9-12-4-6-16-10-12;1-3-4-5(2)6;1-2/h2-4,6,8,10,13,16H,5,7,9H2,1H3;3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one?
ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one has a molecular weight of 343.51 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]-1H-pyrrole;pentan-2-one is sourced from PubChem (CID 143737535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).