1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine

C29H28ClN — CID 174653914

IUPAC1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine
SMILESClc1cccc(CC2C=CC3=C(CCc4c3ccc3ccccc43)C2N2CCCC2)c1
InChIInChI=1S/C29H28ClN/c30-23-8-5-6-20(19-23)18-22-11-13-27-26-12-10-21-7-1-2-9-24(21)25(26)14-15-28(27)29(22)31-16-3-4-17-31/h1-2,5-13,19,22,29H,3-4,14-18H2
InChIKeyJSUXKPGCJPNTHH-UHFFFAOYSA-N
MW426.00 g/mol
LogP7.09
Rot. Bonds3

About 1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine

1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine (PubChem CID 174653914) has the molecular formula C29H28ClN and a molecular weight of 426.00 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine
PubChem CID174653914
Molecular FormulaC29H28ClN
Molecular Weight426.00 g/mol
Exact Mass425.19
IUPAC Name1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine
SMILESClc1cccc(CC2C=CC3=C(CCc4c3ccc3ccccc43)C2N2CCCC2)c1
InChIInChI=1S/C29H28ClN/c30-23-8-5-6-20(19-23)18-22-11-13-27-26-12-10-21-7-1-2-9-24(21)25(26)14-15-28(27)29(22)31-16-3-4-17-31/h1-2,5-13,19,22,29H,3-4,14-18H2
InChIKeyJSUXKPGCJPNTHH-UHFFFAOYSA-N
XLogP7.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine?
The IUPAC name of 1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine (CID 174653914) is 1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine?
The canonical SMILES for 1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine is Clc1cccc(CC2C=CC3=C(CCc4c3ccc3ccccc43)C2N2CCCC2)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine?
The InChIKey is JSUXKPGCJPNTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN/c30-23-8-5-6-20(19-23)18-22-11-13-27-26-12-10-21-7-1-2-9-24(21)25(26)14-15-28(27)29(22)31-16-3-4-17-31/h1-2,5-13,19,22,29H,3-4,14-18H2.
What are the key properties of 1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine?
1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine has a molecular weight of 426.00 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)methyl]-1,2,11,12-tetrahydrochrysen-1-yl]pyrrolidine is sourced from PubChem (CID 174653914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).