ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene

C29H39NO3 — CID 143433154

IUPACethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene
SMILESC/C=C/c1cc(-c2ccccc2)c(C)n1-c1cccc(OCC(=O)O)c1.C=CC.CC.CC
InChIInChI=1S/C22H21NO3.C3H6.2C2H6/c1-3-8-18-14-21(17-9-5-4-6-10-17)16(2)23(18)19-11-7-12-20(13-19)26-15-22(24)25;1-3-2;2*1-2/h3-14H,15H2,1-2H3,(H,24,25);3H,1H2,2H3;2*1-2H3/b8-3+;;;
InChIKeyQCSYLNYCFQSBBJ-UYDUTXMUSA-N
MW449.64 g/mol
LogP8.19
Rot. Bonds6

About ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene

ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene (PubChem CID 143433154) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene.

Molecular Properties

Compound Nameethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene
PubChem CID143433154
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Nameethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene
SMILESC/C=C/c1cc(-c2ccccc2)c(C)n1-c1cccc(OCC(=O)O)c1.C=CC.CC.CC
InChIInChI=1S/C22H21NO3.C3H6.2C2H6/c1-3-8-18-14-21(17-9-5-4-6-10-17)16(2)23(18)19-11-7-12-20(13-19)26-15-22(24)25;1-3-2;2*1-2/h3-14H,15H2,1-2H3,(H,24,25);3H,1H2,2H3;2*1-2H3/b8-3+;;;
InChIKeyQCSYLNYCFQSBBJ-UYDUTXMUSA-N
XLogP8.19
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]benzoic acid
CID 143433161
2-[3-(2-methylphenyl)phenoxy]acetic acid
CID 39346407
2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid
CID 63266368
2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid
CID 82513162
2-[3-(2-fluorophenyl)phenoxy]acetic acid
CID 39349094
2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid
CID 12020854
2-[3-(2-methylazetidin-1-yl)phenoxy]acetic acid
CID 79695787
2-[3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenoxy]acetic acid
CID 103499601
chloromethane;2-phenoxyacetic acid
CID 157255542
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid
CID 71193809
2-phenoxyacetic acid;titanium
CID 174896747

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene?
The IUPAC name of ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene (CID 143433154) is ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene.
What is the SMILES notation for ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene?
The canonical SMILES for ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene is C/C=C/c1cc(-c2ccccc2)c(C)n1-c1cccc(OCC(=O)O)c1.C=CC.CC.CC.
What is the InChIKey of ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene?
The InChIKey is QCSYLNYCFQSBBJ-UYDUTXMUSA-N. The full InChI is InChI=1S/C22H21NO3.C3H6.2C2H6/c1-3-8-18-14-21(17-9-5-4-6-10-17)16(2)23(18)19-11-7-12-20(13-19)26-15-22(24)25;1-3-2;2*1-2/h3-14H,15H2,1-2H3,(H,24,25);3H,1H2,2H3;2*1-2H3/b8-3+;;;.
What are the key properties of ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene?
ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene has a molecular weight of 449.64 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[2-methyl-3-phenyl-5-[(E)-prop-1-enyl]pyrrol-1-yl]phenoxy]acetic acid;prop-1-ene is sourced from PubChem (CID 143433154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).