1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole

C26H25NO3 — CID 174871893

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
SMILESCOc1ccc(Cn2cccc2-c2ccc(OCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C26H25NO3/c1-28-25-15-10-21(17-26(25)29-2)18-27-16-6-9-24(27)22-11-13-23(14-12-22)30-19-20-7-4-3-5-8-20/h3-17H,18-19H2,1-2H3
InChIKeyGECQIGOGPCLFNC-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.80
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole

1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole (PubChem CID 174871893) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
PubChem CID174871893
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
SMILESCOc1ccc(Cn2cccc2-c2ccc(OCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C26H25NO3/c1-28-25-15-10-21(17-26(25)29-2)18-27-16-6-9-24(27)22-11-13-23(14-12-22)30-19-20-7-4-3-5-8-20/h3-17H,18-19H2,1-2H3
InChIKeyGECQIGOGPCLFNC-UHFFFAOYSA-N
XLogP5.80
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
CID 174871895
2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(4-phenylmethoxyphenyl)thiophene
CID 139067170
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-2-yl]ethanol
CID 79106730
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-[(4-phenylmethoxyphenoxy)methyl]aniline
CID 50888447
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde
CID 43555151
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
4-[(4-iodophenoxy)methyl]-1,2-dimethoxybenzene
CID 61400160
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
methane;1-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(4-phenylmethoxyphenyl)indole
CID 159072190
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole (CID 174871893) is 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole is COc1ccc(Cn2cccc2-c2ccc(OCc3ccccc3)cc2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole?
The InChIKey is GECQIGOGPCLFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-28-25-15-10-21(17-26(25)29-2)18-27-16-6-9-24(27)22-11-13-23(14-12-22)30-19-20-7-4-3-5-8-20/h3-17H,18-19H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole?
1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole has a molecular weight of 399.49 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole is sourced from PubChem (CID 174871893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).