methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate

C29H29NO3 — CID 91358977

IUPACmethyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(C)cc1Oc1ccc(CC2(CCCc3ccccc3)C=CC=N2)cc1
InChIInChI=1S/C29H29NO3/c1-22-11-16-26(28(31)32-2)27(20-22)33-25-14-12-24(13-15-25)21-29(18-7-19-30-29)17-6-10-23-8-4-3-5-9-23/h3-5,7-9,11-16,18-20H,6,10,17,21H2,1-2H3
InChIKeyHRHCWPNZXQUTSH-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.52
Rot. Bonds9

About methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate

methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate (PubChem CID 91358977) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate
PubChem CID91358977
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Namemethyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(C)cc1Oc1ccc(CC2(CCCc3ccccc3)C=CC=N2)cc1
InChIInChI=1S/C29H29NO3/c1-22-11-16-26(28(31)32-2)27(20-22)33-25-14-12-24(13-15-25)21-29(18-7-19-30-29)17-6-10-23-8-4-3-5-9-23/h3-5,7-9,11-16,18-20H,6,10,17,21H2,1-2H3
InChIKeyHRHCWPNZXQUTSH-UHFFFAOYSA-N
XLogP6.52
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate?
The IUPAC name of methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate (CID 91358977) is methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate.
What is the SMILES notation for methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate?
The canonical SMILES for methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate is COC(=O)c1ccc(C)cc1Oc1ccc(CC2(CCCc3ccccc3)C=CC=N2)cc1.
What is the InChIKey of methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate?
The InChIKey is HRHCWPNZXQUTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-22-11-16-26(28(31)32-2)27(20-22)33-25-14-12-24(13-15-25)21-29(18-7-19-30-29)17-6-10-23-8-4-3-5-9-23/h3-5,7-9,11-16,18-20H,6,10,17,21H2,1-2H3.
What are the key properties of methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate?
methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate has a molecular weight of 439.56 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[4-[[2-(3-phenylpropyl)pyrrol-2-yl]methyl]phenoxy]benzoate is sourced from PubChem (CID 91358977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).