2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole

C25H23NO3S — CID 102321318

IUPAC2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole
SMILESCOc1ccc(C(c2ccc[nH]2)c2ccc(C3(c4ccccc4)OCCO3)s2)cc1
InChIInChI=1S/C25H23NO3S/c1-27-20-11-9-18(10-12-20)24(21-8-5-15-26-21)22-13-14-23(30-22)25(28-16-17-29-25)19-6-3-2-4-7-19/h2-15,24,26H,16-17H2,1H3
InChIKeyZPIYHBLNTVLYDX-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.51
Rot. Bonds6

About 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole

2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole (PubChem CID 102321318) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole
PubChem CID102321318
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole
SMILESCOc1ccc(C(c2ccc[nH]2)c2ccc(C3(c4ccccc4)OCCO3)s2)cc1
InChIInChI=1S/C25H23NO3S/c1-27-20-11-9-18(10-12-20)24(21-8-5-15-26-21)22-13-14-23(30-22)25(28-16-17-29-25)19-6-3-2-4-7-19/h2-15,24,26H,16-17H2,1H3
InChIKeyZPIYHBLNTVLYDX-UHFFFAOYSA-N
XLogP5.51
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole with MolForge

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Related Compounds

(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methanol
CID 102321313
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
1-fluoro-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 132919259
2-[[4-[4-[4-[bis(1H-pyrrol-2-yl)methyl]phenoxy]butoxy]phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 132500856
1-[bis(4-methoxyphenyl)methyl]-4-phenylbenzene
CID 134976312
1-methoxy-4-(1,2,2-triphenylcyclopropyl)benzene
CID 12846254
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623
[4-[bis(4-methoxyphenyl)methyl]phenyl]-diphenylphosphane
CID 132574561
5-[(4-methoxyphenyl)-(2-oxo-4-phenyl-3H-1,3-thiazol-5-yl)methyl]-4-phenyl-3H-1,3-thiazol-2-one
CID 5302041
anisole;trihydrofluoride
CID 174796385
methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate
CID 71477654
[(4S,5S)-5-[hydroxy-bis(4-methoxyphenyl)methyl]-2-methyl-2-phenyl-1,3-dioxolan-4-yl]-bis(4-methoxyphenyl)methanol
CID 22847896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole?
The IUPAC name of 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole (CID 102321318) is 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole.
What is the SMILES notation for 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole?
The canonical SMILES for 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole is COc1ccc(C(c2ccc[nH]2)c2ccc(C3(c4ccccc4)OCCO3)s2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole?
The InChIKey is ZPIYHBLNTVLYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-27-20-11-9-18(10-12-20)24(21-8-5-15-26-21)22-13-14-23(30-22)25(28-16-17-29-25)19-6-3-2-4-7-19/h2-15,24,26H,16-17H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole?
2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole has a molecular weight of 417.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-[5-(2-phenyl-1,3-dioxolan-2-yl)thiophen-2-yl]methyl]-1H-pyrrole is sourced from PubChem (CID 102321318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).