2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium

C55H65NO4P+ — CID 157340277

IUPAC2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium
SMILESC.CC(C)(N)Cc1ccc2c(c1)CCO2.CC(C)=Cc1ccc2c(c1)CCO2.CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc2c(c1)CCO2
InChIInChI=1S/C21H22P.C12H17NO.C12H14O.C9H8O2.CH4/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-12(2,13)8-9-3-4-11-10(7-9)5-6-14-11;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;10-6-7-1-2-9-8(5-7)3-4-11-9;/h3-18H,1-2H3;3-4,7H,5-6,8,13H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;1-2,5-6H,3-4H2;1H4/q+1;;;;
InChIKeyFSSVLMSVQBNOSY-UHFFFAOYSA-N
MW835.10 g/mol
LogP11.40
Rot. Bonds8

About 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium

2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium (PubChem CID 157340277) has the molecular formula C55H65NO4P+ and a molecular weight of 835.10 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium
PubChem CID157340277
Molecular FormulaC55H65NO4P+
Molecular Weight835.10 g/mol
Exact Mass834.46
IUPAC Name2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium
SMILESC.CC(C)(N)Cc1ccc2c(c1)CCO2.CC(C)=Cc1ccc2c(c1)CCO2.CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc2c(c1)CCO2
InChIInChI=1S/C21H22P.C12H17NO.C12H14O.C9H8O2.CH4/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-12(2,13)8-9-3-4-11-10(7-9)5-6-14-11;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;10-6-7-1-2-9-8(5-7)3-4-11-9;/h3-18H,1-2H3;3-4,7H,5-6,8,13H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;1-2,5-6H,3-4H2;1H4/q+1;;;;
InChIKeyFSSVLMSVQBNOSY-UHFFFAOYSA-N
XLogP11.40
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.10
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium with MolForge

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Related Compounds

(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2,4-dimethylpentan-2-ol
CID 66179768
acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide
CID 163340453
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-propan-2-ylaniline
CID 43804020
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,2,3-trimethylbutan-1-amine
CID 102609948
5-[(E)-3-chlorobut-1-enyl]-2,3-dihydro-1-benzofuran
CID 130539002
1-butyl-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzimidazole-5-carbaldehyde
CID 143523251
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine
CID 115200827
6-(2,3-dihydro-1-benzofuran-5-yl)-4,4-dimethylhexan-2-ol
CID 65442461
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-propan-2-ylaniline
CID 65430651
ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate
CID 162719034

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium?
The IUPAC name of 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium (CID 157340277) is 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium?
The canonical SMILES for 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium is C.CC(C)(N)Cc1ccc2c(c1)CCO2.CC(C)=Cc1ccc2c(c1)CCO2.CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc2c(c1)CCO2.
What is the InChIKey of 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium?
The InChIKey is FSSVLMSVQBNOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22P.C12H17NO.C12H14O.C9H8O2.CH4/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-12(2,13)8-9-3-4-11-10(7-9)5-6-14-11;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;10-6-7-1-2-9-8(5-7)3-4-11-9;/h3-18H,1-2H3;3-4,7H,5-6,8,13H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;1-2,5-6H,3-4H2;1H4/q+1;;;;.
What are the key properties of 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium?
2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium has a molecular weight of 835.10 g/mol, XLogP of 11.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-5-carbaldehyde;1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-amine;methane;5-(2-methylprop-1-enyl)-2,3-dihydro-1-benzofuran;triphenyl(propan-2-yl)phosphanium is sourced from PubChem (CID 157340277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).