N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline

C35H41N3O2 — CID 148793658

IUPACN,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline
SMILES[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC)cc2)C(C)(C)O/C1=C(\C)[N+]#[C-]
InChIInChI=1S/C35H41N3O2/c1-9-11-23-38(24-12-10-2)30-21-20-29(32(25-30)39-8)19-17-27-13-15-28(16-14-27)18-22-31-33(37-7)34(26(3)36-6)40-35(31,4)5/h13-22,25H,9-12,23-24H2,1-5,8H3/b19-17+,22-18+,34-26+
InChIKeyOMRATMQZKTZARJ-JJPATNIRSA-N
MW535.73 g/mol
LogP9.42
Rot. Bonds12

About N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline

N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline (PubChem CID 148793658) has the molecular formula C35H41N3O2 and a molecular weight of 535.73 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline
PubChem CID148793658
Molecular FormulaC35H41N3O2
Molecular Weight535.73 g/mol
Exact Mass535.32
IUPAC NameN,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline
SMILES[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC)cc2)C(C)(C)O/C1=C(\C)[N+]#[C-]
InChIInChI=1S/C35H41N3O2/c1-9-11-23-38(24-12-10-2)30-21-20-29(32(25-30)39-8)19-17-27-13-15-28(16-14-27)18-22-31-33(37-7)34(26(3)36-6)40-35(31,4)5/h13-22,25H,9-12,23-24H2,1-5,8H3/b19-17+,22-18+,34-26+
InChIKeyOMRATMQZKTZARJ-JJPATNIRSA-N
XLogP9.42
TPSA30.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline?
The IUPAC name of N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline (CID 148793658) is N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline.
What is the SMILES notation for N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline?
The canonical SMILES for N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline is [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC)cc2)C(C)(C)O/C1=C(\C)[N+]#[C-].
What is the InChIKey of N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline?
The InChIKey is OMRATMQZKTZARJ-JJPATNIRSA-N. The full InChI is InChI=1S/C35H41N3O2/c1-9-11-23-38(24-12-10-2)30-21-20-29(32(25-30)39-8)19-17-27-13-15-28(16-14-27)18-22-31-33(37-7)34(26(3)36-6)40-35(31,4)5/h13-22,25H,9-12,23-24H2,1-5,8H3/b19-17+,22-18+,34-26+.
What are the key properties of N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline?
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline has a molecular weight of 535.73 g/mol, XLogP of 9.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline is sourced from PubChem (CID 148793658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).