1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid

C20H25ClNO4P — CID 20838019

IUPAC1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid
SMILESClc1ccc(C/C(=C/CN2CCCC2)c2ccccc2)cc1.O=P(O)(O)O
InChIInChI=1S/C20H22ClN.H3O4P/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22;1-5(2,3)4/h1-3,6-12H,4-5,13-16H2;(H3,1,2,3,4)/b19-12-;
InChIKeyFAROQJWTDJMGRX-JHMJKTBASA-N
MW409.85 g/mol
LogP4.13
Rot. Bonds5

About 1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid

1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid (PubChem CID 20838019) has the molecular formula C20H25ClNO4P and a molecular weight of 409.85 g/mol. Its IUPAC name is 1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid.

Molecular Properties

Compound Name1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid
PubChem CID20838019
Molecular FormulaC20H25ClNO4P
Molecular Weight409.85 g/mol
Exact Mass409.12
IUPAC Name1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid
SMILESClc1ccc(C/C(=C/CN2CCCC2)c2ccccc2)cc1.O=P(O)(O)O
InChIInChI=1S/C20H22ClN.H3O4P/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22;1-5(2,3)4/h1-3,6-12H,4-5,13-16H2;(H3,1,2,3,4)/b19-12-;
InChIKeyFAROQJWTDJMGRX-JHMJKTBASA-N
XLogP4.13
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid?
The IUPAC name of 1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid (CID 20838019) is 1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid.
What is the SMILES notation for 1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid?
The canonical SMILES for 1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid is Clc1ccc(C/C(=C/CN2CCCC2)c2ccccc2)cc1.O=P(O)(O)O.
What is the InChIKey of 1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid?
The InChIKey is FAROQJWTDJMGRX-JHMJKTBASA-N. The full InChI is InChI=1S/C20H22ClN.H3O4P/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22;1-5(2,3)4/h1-3,6-12H,4-5,13-16H2;(H3,1,2,3,4)/b19-12-;.
What are the key properties of 1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid?
1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid has a molecular weight of 409.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid is sourced from PubChem (CID 20838019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).