(3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide

C30H46F2N2O2 — CID 134291682

IUPAC(3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide
SMILESC=C(OCC1=CC=CC=CC1)/C(=C\C(=CCC(C)C)C(=O)NCC(C)(CCC(C)(F)F)N(C)C)CC
InChIInChI=1S/C30H46F2N2O2/c1-9-26(24(4)36-21-25-14-12-10-11-13-15-25)20-27(17-16-23(2)3)28(35)33-22-29(5,34(7)8)18-19-30(6,31)32/h10-14,17,20,23H,4,9,15-16,18-19,21-22H2,1-3,5-8H3,(H,33,35)/b26-20-,27-17?
InChIKeyWJOSMSGYLSEUBV-DYHMXQEXSA-N
MW504.71 g/mol
LogP7.14
Rot. Bonds15

About (3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide

(3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide (PubChem CID 134291682) has the molecular formula C30H46F2N2O2 and a molecular weight of 504.71 g/mol. Its IUPAC name is (3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide.

Molecular Properties

Compound Name(3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide
PubChem CID134291682
Molecular FormulaC30H46F2N2O2
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name(3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide
SMILESC=C(OCC1=CC=CC=CC1)/C(=C\C(=CCC(C)C)C(=O)NCC(C)(CCC(C)(F)F)N(C)C)CC
InChIInChI=1S/C30H46F2N2O2/c1-9-26(24(4)36-21-25-14-12-10-11-13-15-25)20-27(17-16-23(2)3)28(35)33-22-29(5,34(7)8)18-19-30(6,31)32/h10-14,17,20,23H,4,9,15-16,18-19,21-22H2,1-3,5-8H3,(H,33,35)/b26-20-,27-17?
InChIKeyWJOSMSGYLSEUBV-DYHMXQEXSA-N
XLogP7.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide?
The IUPAC name of (3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide (CID 134291682) is (3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide.
What is the SMILES notation for (3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide?
The canonical SMILES for (3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide is C=C(OCC1=CC=CC=CC1)/C(=C\C(=CCC(C)C)C(=O)NCC(C)(CCC(C)(F)F)N(C)C)CC.
What is the InChIKey of (3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide?
The InChIKey is WJOSMSGYLSEUBV-DYHMXQEXSA-N. The full InChI is InChI=1S/C30H46F2N2O2/c1-9-26(24(4)36-21-25-14-12-10-11-13-15-25)20-27(17-16-23(2)3)28(35)33-22-29(5,34(7)8)18-19-30(6,31)32/h10-14,17,20,23H,4,9,15-16,18-19,21-22H2,1-3,5-8H3,(H,33,35)/b26-20-,27-17?.
What are the key properties of (3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide?
(3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide has a molecular weight of 504.71 g/mol, XLogP of 7.14, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(cyclohepta-1,3,5-trien-1-ylmethoxy)-N-[2-(dimethylamino)-5,5-difluoro-2-methylhexyl]-4-ethyl-2-(3-methylbutylidene)hexa-3,5-dienamide is sourced from PubChem (CID 134291682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).