9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene

C20H27NO2 — CID 171146672

IUPAC9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESCOc1ccc(C=CCN2CCC3(C=C(C)CCO3)CC2)cc1
InChIInChI=1S/C20H27NO2/c1-17-9-15-23-20(16-17)10-13-21(14-11-20)12-3-4-18-5-7-19(22-2)8-6-18/h3-8,16H,9-15H2,1-2H3
InChIKeyXPBCIHPHPVPTBJ-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.91
Rot. Bonds4

About 9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene

9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene (PubChem CID 171146672) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
PubChem CID171146672
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESCOc1ccc(C=CCN2CCC3(C=C(C)CCO3)CC2)cc1
InChIInChI=1S/C20H27NO2/c1-17-9-15-23-20(16-17)10-13-21(14-11-20)12-3-4-18-5-7-19(22-2)8-6-18/h3-8,16H,9-15H2,1-2H3
InChIKeyXPBCIHPHPVPTBJ-UHFFFAOYSA-N
XLogP3.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 135103504
(3S,4S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methylpiperidine-3,4-diol
CID 72897547
2-[3-(4-methoxyphenyl)prop-2-enyl]-9-oxa-2-azaspiro[5.5]undecane
CID 171134843
1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70771000
(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol
CID 133133029
1'-[(E)-3-(4-methoxyphenyl)prop-2-enyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 56903074
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-5-methyl-1,3-benzoxazole
CID 50964782
[(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol
CID 97129799
7-[3-(4-methoxyphenyl)prop-2-enyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 171134624
1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-pyridin-3-ylpiperazine
CID 70758434
ethane;4-[(E)-3-(4-methylphenyl)prop-2-enyl]morpholine
CID 143719420
[(4aR,8aR)-4a-hydroxy-7-[3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 91940762

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The IUPAC name of 9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene (CID 171146672) is 9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene.
What is the SMILES notation for 9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The canonical SMILES for 9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene is COc1ccc(C=CCN2CCC3(C=C(C)CCO3)CC2)cc1.
What is the InChIKey of 9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The InChIKey is XPBCIHPHPVPTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-17-9-15-23-20(16-17)10-13-21(14-11-20)12-3-4-18-5-7-19(22-2)8-6-18/h3-8,16H,9-15H2,1-2H3.
What are the key properties of 9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene has a molecular weight of 313.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene is sourced from PubChem (CID 171146672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).