5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine

C48H50Cl3N3O3 — CID 88512429

IUPAC5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine
SMILESCCCCOc1ccc(CC(c2ccc(Cl)nc2)(C(Cc2ccc(Cl)nc2)c2ccc(OCC)cc2)C(Cc2ccc(Cl)nc2)c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C48H50Cl3N3O3/c1-4-7-27-57-41-17-8-34(9-18-41)30-48(39-16-25-47(51)54-33-39,43(28-35-10-23-45(49)52-31-35)37-12-19-40(20-13-37)55-6-3)44(29-36-11-24-46(50)53-32-36)38-14-21-42(22-15-38)56-26-5-2/h8-25,31-33,43-44H,4-7,26-30H2,1-3H3
InChIKeyQJIYOMZXFVGCPW-UHFFFAOYSA-N
MW823.30 g/mol
LogP12.73
Rot. Bonds20

About 5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine

5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine (PubChem CID 88512429) has the molecular formula C48H50Cl3N3O3 and a molecular weight of 823.30 g/mol. Its IUPAC name is 5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine.

Molecular Properties

Compound Name5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine
PubChem CID88512429
Molecular FormulaC48H50Cl3N3O3
Molecular Weight823.30 g/mol
Exact Mass821.29
IUPAC Name5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine
SMILESCCCCOc1ccc(CC(c2ccc(Cl)nc2)(C(Cc2ccc(Cl)nc2)c2ccc(OCC)cc2)C(Cc2ccc(Cl)nc2)c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C48H50Cl3N3O3/c1-4-7-27-57-41-17-8-34(9-18-41)30-48(39-16-25-47(51)54-33-39,43(28-35-10-23-45(49)52-31-35)37-12-19-40(20-13-37)55-6-3)44(29-36-11-24-46(50)53-32-36)38-14-21-42(22-15-38)56-26-5-2/h8-25,31-33,43-44H,4-7,26-30H2,1-3H3
InChIKeyQJIYOMZXFVGCPW-UHFFFAOYSA-N
XLogP12.73
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.30
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine?
The IUPAC name of 5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine (CID 88512429) is 5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine.
What is the SMILES notation for 5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine?
The canonical SMILES for 5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine is CCCCOc1ccc(CC(c2ccc(Cl)nc2)(C(Cc2ccc(Cl)nc2)c2ccc(OCC)cc2)C(Cc2ccc(Cl)nc2)c2ccc(OCCC)cc2)cc1.
What is the InChIKey of 5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine?
The InChIKey is QJIYOMZXFVGCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50Cl3N3O3/c1-4-7-27-57-41-17-8-34(9-18-41)30-48(39-16-25-47(51)54-33-39,43(28-35-10-23-45(49)52-31-35)37-12-19-40(20-13-37)55-6-3)44(29-36-11-24-46(50)53-32-36)38-14-21-42(22-15-38)56-26-5-2/h8-25,31-33,43-44H,4-7,26-30H2,1-3H3.
What are the key properties of 5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine?
5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine has a molecular weight of 823.30 g/mol, XLogP of 12.73, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-butoxyphenyl)methyl]-1,5-bis(6-chloro-3-pyridinyl)-2-(4-ethoxyphenyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-chloropyridine is sourced from PubChem (CID 88512429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).