N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide

C40H47NO3 — CID 88955515

IUPACN-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide
SMILESCCOC(=O)/C=C/c1cc(/C=C/c2cc(/C=[N+](\[O-])C(C)(C)C)c3cc(C(C)C)ccc(C)c2-3)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C40H47NO3/c1-11-44-37(42)19-18-31-20-32(38-27(6)12-14-29(25(2)3)22-35(31)38)16-17-33-21-34(24-41(43)40(8,9)10)36-23-30(26(4)5)15-13-28(7)39(33)36/h12-26H,11H2,1-10H3/b17-16+,19-18+,41-24-
InChIKeyQKEFRCVWCSDEII-SWZXGRLMSA-N
MW589.82 g/mol
LogP10.23
Rot. Bonds8

About N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide

N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide (PubChem CID 88955515) has the molecular formula C40H47NO3 and a molecular weight of 589.82 g/mol. Its IUPAC name is N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide
PubChem CID88955515
Molecular FormulaC40H47NO3
Molecular Weight589.82 g/mol
Exact Mass589.36
IUPAC NameN-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide
SMILESCCOC(=O)/C=C/c1cc(/C=C/c2cc(/C=[N+](\[O-])C(C)(C)C)c3cc(C(C)C)ccc(C)c2-3)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C40H47NO3/c1-11-44-37(42)19-18-31-20-32(38-27(6)12-14-29(25(2)3)22-35(31)38)16-17-33-21-34(24-41(43)40(8,9)10)36-23-30(26(4)5)15-13-28(7)39(33)36/h12-26H,11H2,1-10H3/b17-16+,19-18+,41-24-
InChIKeyQKEFRCVWCSDEII-SWZXGRLMSA-N
XLogP10.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide with MolForge

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Related Compounds

5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
CID 74036488
3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene
CID 132556497
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate
CID 82580010
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
CID 177429908
ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate
CID 37030098

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide (CID 88955515) is N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide is CCOC(=O)/C=C/c1cc(/C=C/c2cc(/C=[N+](\[O-])C(C)(C)C)c3cc(C(C)C)ccc(C)c2-3)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide?
The InChIKey is QKEFRCVWCSDEII-SWZXGRLMSA-N. The full InChI is InChI=1S/C40H47NO3/c1-11-44-37(42)19-18-31-20-32(38-27(6)12-14-29(25(2)3)22-35(31)38)16-17-33-21-34(24-41(43)40(8,9)10)36-23-30(26(4)5)15-13-28(7)39(33)36/h12-26H,11H2,1-10H3/b17-16+,19-18+,41-24-.
What are the key properties of N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide?
N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide has a molecular weight of 589.82 g/mol, XLogP of 10.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide is sourced from PubChem (CID 88955515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).