1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine

C39H35ClN2O — CID 164569577

IUPAC1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine
SMILESClc1cc2c(c3ccccc13)OC(c1ccc(N3CCCC3)cc1)(c1ccc(N3CCCC3)cc1)C=C2c1ccccc1
InChIInChI=1S/C39H35ClN2O/c40-37-26-35-36(28-10-2-1-3-11-28)27-39(43-38(35)34-13-5-4-12-33(34)37,29-14-18-31(19-15-29)41-22-6-7-23-41)30-16-20-32(21-17-30)42-24-8-9-25-42/h1-5,10-21,26-27H,6-9,22-25H2
InChIKeyIBXACIOOQGGQSO-UHFFFAOYSA-N
MW583.18 g/mol
LogP9.46
Rot. Bonds5

About 1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine

1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine (PubChem CID 164569577) has the molecular formula C39H35ClN2O and a molecular weight of 583.18 g/mol. Its IUPAC name is 1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine
PubChem CID164569577
Molecular FormulaC39H35ClN2O
Molecular Weight583.18 g/mol
Exact Mass582.24
IUPAC Name1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine
SMILESClc1cc2c(c3ccccc13)OC(c1ccc(N3CCCC3)cc1)(c1ccc(N3CCCC3)cc1)C=C2c1ccccc1
InChIInChI=1S/C39H35ClN2O/c40-37-26-35-36(28-10-2-1-3-11-28)27-39(43-38(35)34-13-5-4-12-33(34)37,29-14-18-31(19-15-29)41-22-6-7-23-41)30-16-20-32(21-17-30)42-24-8-9-25-42/h1-5,10-21,26-27H,6-9,22-25H2
InChIKeyIBXACIOOQGGQSO-UHFFFAOYSA-N
XLogP9.46
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.18
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine (CID 164569577) is 1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine is Clc1cc2c(c3ccccc13)OC(c1ccc(N3CCCC3)cc1)(c1ccc(N3CCCC3)cc1)C=C2c1ccccc1.
What is the InChIKey of 1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine?
The InChIKey is IBXACIOOQGGQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClN2O/c40-37-26-35-36(28-10-2-1-3-11-28)27-39(43-38(35)34-13-5-4-12-33(34)37,29-14-18-31(19-15-29)41-22-6-7-23-41)30-16-20-32(21-17-30)42-24-8-9-25-42/h1-5,10-21,26-27H,6-9,22-25H2.
What are the key properties of 1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine?
1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine has a molecular weight of 583.18 g/mol, XLogP of 9.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-4-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine is sourced from PubChem (CID 164569577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).