1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine

C29H35ClF3N — CID 142982183

IUPAC1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine
SMILESC=C/C=C(\C=C/C)C(C1=CCC=C(Cl)C=C1)N1CCC(C(C2=CC(F)=CC(F)C2)C(C)(C)F)C1
InChIInChI=1S/C29H35ClF3N/c1-5-8-20(9-6-2)28(21-10-7-11-24(30)13-12-21)34-15-14-22(19-34)27(29(3,4)33)23-16-25(31)18-26(32)17-23/h5-6,8-13,16,18,22,26-28H,1,7,14-15,17,19H2,2-4H3/b9-6-,20-8+
InChIKeyOYZFVWRHSIMWAM-MYYXYXECSA-N
MW490.05 g/mol
LogP8.26
Rot. Bonds8

About 1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine

1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine (PubChem CID 142982183) has the molecular formula C29H35ClF3N and a molecular weight of 490.05 g/mol. Its IUPAC name is 1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine.

Molecular Properties

Compound Name1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine
PubChem CID142982183
Molecular FormulaC29H35ClF3N
Molecular Weight490.05 g/mol
Exact Mass489.24
IUPAC Name1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine
SMILESC=C/C=C(\C=C/C)C(C1=CCC=C(Cl)C=C1)N1CCC(C(C2=CC(F)=CC(F)C2)C(C)(C)F)C1
InChIInChI=1S/C29H35ClF3N/c1-5-8-20(9-6-2)28(21-10-7-11-24(30)13-12-21)34-15-14-22(19-34)27(29(3,4)33)23-16-25(31)18-26(32)17-23/h5-6,8-13,16,18,22,26-28H,1,7,14-15,17,19H2,2-4H3/b9-6-,20-8+
InChIKeyOYZFVWRHSIMWAM-MYYXYXECSA-N
XLogP8.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine?
The IUPAC name of 1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine (CID 142982183) is 1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine.
What is the SMILES notation for 1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine?
The canonical SMILES for 1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine is C=C/C=C(\C=C/C)C(C1=CCC=C(Cl)C=C1)N1CCC(C(C2=CC(F)=CC(F)C2)C(C)(C)F)C1.
What is the InChIKey of 1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine?
The InChIKey is OYZFVWRHSIMWAM-MYYXYXECSA-N. The full InChI is InChI=1S/C29H35ClF3N/c1-5-8-20(9-6-2)28(21-10-7-11-24(30)13-12-21)34-15-14-22(19-34)27(29(3,4)33)23-16-25(31)18-26(32)17-23/h5-6,8-13,16,18,22,26-28H,1,7,14-15,17,19H2,2-4H3/b9-6-,20-8+.
What are the key properties of 1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine?
1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine has a molecular weight of 490.05 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-1-(5-chlorocyclohepta-1,4,6-trien-1-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-[1-(3,5-difluorocyclohexa-1,3-dien-1-yl)-2-fluoro-2-methylpropyl]pyrrolidine is sourced from PubChem (CID 142982183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).