4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane

C26H35F2NO3 — CID 145274117

IUPAC4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane
SMILESC=CCOC(=C)[C@@H]1C[C@]2(C(C)Cc3cc(F)c(N(C)C)cc3F)OCOC2=CC1=C.CC
InChIInChI=1S/C24H29F2NO3.C2H6/c1-7-8-28-17(4)19-13-24(23(9-15(19)2)29-14-30-24)16(3)10-18-11-21(26)22(27(5)6)12-20(18)25;1-2/h7,9,11-12,16,19H,1-2,4,8,10,13-14H2,3,5-6H3;1-2H3/t16?,19-,24-;/m1./s1
InChIKeyOZJVLJXCIQXWCZ-MWISRSSPSA-N
MW447.57 g/mol
LogP6.16
Rot. Bonds8

About 4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane

4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane (PubChem CID 145274117) has the molecular formula C26H35F2NO3 and a molecular weight of 447.57 g/mol. Its IUPAC name is 4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane.

Molecular Properties

Compound Name4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane
PubChem CID145274117
Molecular FormulaC26H35F2NO3
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Name4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane
SMILESC=CCOC(=C)[C@@H]1C[C@]2(C(C)Cc3cc(F)c(N(C)C)cc3F)OCOC2=CC1=C.CC
InChIInChI=1S/C24H29F2NO3.C2H6/c1-7-8-28-17(4)19-13-24(23(9-15(19)2)29-14-30-24)16(3)10-18-11-21(26)22(27(5)6)12-20(18)25;1-2/h7,9,11-12,16,19H,1-2,4,8,10,13-14H2,3,5-6H3;1-2H3/t16?,19-,24-;/m1./s1
InChIKeyOZJVLJXCIQXWCZ-MWISRSSPSA-N
XLogP6.16
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane?
The IUPAC name of 4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane (CID 145274117) is 4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane.
What is the SMILES notation for 4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane?
The canonical SMILES for 4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane is C=CCOC(=C)[C@@H]1C[C@]2(C(C)Cc3cc(F)c(N(C)C)cc3F)OCOC2=CC1=C.CC.
What is the InChIKey of 4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane?
The InChIKey is OZJVLJXCIQXWCZ-MWISRSSPSA-N. The full InChI is InChI=1S/C24H29F2NO3.C2H6/c1-7-8-28-17(4)19-13-24(23(9-15(19)2)29-14-30-24)16(3)10-18-11-21(26)22(27(5)6)12-20(18)25;1-2/h7,9,11-12,16,19H,1-2,4,8,10,13-14H2,3,5-6H3;1-2H3/t16?,19-,24-;/m1./s1.
What are the key properties of 4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane?
4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane has a molecular weight of 447.57 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aR,5R)-6-methylidene-5-(1-prop-2-enoxyethenyl)-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2,5-difluoro-N,N-dimethylaniline;ethane is sourced from PubChem (CID 145274117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).