1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole

C34H41NO2 — CID 22387511

IUPAC1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole
SMILESCCCCCCCCCCOc1cccc(-n2c(C)ccc2-c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C34H41NO2/c1-3-4-5-6-7-8-9-13-25-36-33-18-14-17-31(26-33)35-28(2)19-24-34(35)30-20-22-32(23-21-30)37-27-29-15-11-10-12-16-29/h10-12,14-24,26H,3-9,13,25,27H2,1-2H3
InChIKeyQMRQMWVVIUPGER-UHFFFAOYSA-N
MW495.71 g/mol
LogP9.55
Rot. Bonds15

About 1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole

1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole (PubChem CID 22387511) has the molecular formula C34H41NO2 and a molecular weight of 495.71 g/mol. Its IUPAC name is 1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole.

Molecular Properties

Compound Name1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole
PubChem CID22387511
Molecular FormulaC34H41NO2
Molecular Weight495.71 g/mol
Exact Mass495.31
IUPAC Name1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole
SMILESCCCCCCCCCCOc1cccc(-n2c(C)ccc2-c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C34H41NO2/c1-3-4-5-6-7-8-9-13-25-36-33-18-14-17-31(26-33)35-28(2)19-24-34(35)30-20-22-32(23-21-30)37-27-29-15-11-10-12-16-29/h10-12,14-24,26H,3-9,13,25,27H2,1-2H3
InChIKeyQMRQMWVVIUPGER-UHFFFAOYSA-N
XLogP9.55
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine
CID 19386221
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
phenoxymethylbenzene;tetradecane
CID 175006528
2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
pentoxybenzene;undecane
CID 174778179
N-(3-hexoxyphenyl)-2-(4-phenylmethoxyanilino)acetamide
CID 54822027
2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole
CID 23497956
1-pentoxy-4-phenylbenzene
CID 7021155
1-phenylmethoxy-4-propoxybenzene
CID 10728874

Frequently Asked Questions

What is the IUPAC name of 1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole?
The IUPAC name of 1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole (CID 22387511) is 1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole.
What is the SMILES notation for 1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole?
The canonical SMILES for 1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole is CCCCCCCCCCOc1cccc(-n2c(C)ccc2-c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole?
The InChIKey is QMRQMWVVIUPGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO2/c1-3-4-5-6-7-8-9-13-25-36-33-18-14-17-31(26-33)35-28(2)19-24-34(35)30-20-22-32(23-21-30)37-27-29-15-11-10-12-16-29/h10-12,14-24,26H,3-9,13,25,27H2,1-2H3.
What are the key properties of 1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole?
1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole has a molecular weight of 495.71 g/mol, XLogP of 9.55, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole is sourced from PubChem (CID 22387511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).