1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole

C20H17Cl2N — CID 57174505

IUPAC1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole
SMILESClc1ccc(C2C=C(n3cccc3)C=C3C=CCCC32)cc1Cl
InChIInChI=1S/C20H17Cl2N/c21-19-8-7-15(12-20(19)22)18-13-16(23-9-3-4-10-23)11-14-5-1-2-6-17(14)18/h1,3-5,7-13,17-18H,2,6H2
InChIKeyXDBSXGHKJLJEES-UHFFFAOYSA-N
MW342.27 g/mol
LogP6.33
Rot. Bonds2

About 1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole

1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole (PubChem CID 57174505) has the molecular formula C20H17Cl2N and a molecular weight of 342.27 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole
PubChem CID57174505
Molecular FormulaC20H17Cl2N
Molecular Weight342.27 g/mol
Exact Mass341.07
IUPAC Name1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole
SMILESClc1ccc(C2C=C(n3cccc3)C=C3C=CCCC32)cc1Cl
InChIInChI=1S/C20H17Cl2N/c21-19-8-7-15(12-20(19)22)18-13-16(23-9-3-4-10-23)11-14-5-1-2-6-17(14)18/h1,3-5,7-13,17-18H,2,6H2
InChIKeyXDBSXGHKJLJEES-UHFFFAOYSA-N
XLogP6.33
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.27
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole (CID 57174505) is 1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole is Clc1ccc(C2C=C(n3cccc3)C=C3C=CCCC32)cc1Cl.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole?
The InChIKey is XDBSXGHKJLJEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N/c21-19-8-7-15(12-20(19)22)18-13-16(23-9-3-4-10-23)11-14-5-1-2-6-17(14)18/h1,3-5,7-13,17-18H,2,6H2.
What are the key properties of 1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole?
1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole has a molecular weight of 342.27 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]pyrrole is sourced from PubChem (CID 57174505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).