ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine

C30H44N2O — CID 142562397

IUPACethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine
SMILESC/C=C\C(=N/CC)c1ccc(C)c(Oc2cc(C(=C/CC)/N=C/C)ccc2C)c1.CC.CC
InChIInChI=1S/C26H32N2O.2C2H6/c1-7-11-23(27-9-3)21-15-13-19(5)25(17-21)29-26-18-22(16-14-20(26)6)24(12-8-2)28-10-4;2*1-2/h7,10-18H,8-9H2,1-6H3;2*1-2H3/b11-7-,24-12-,27-23+,28-10+;;
InChIKeySCBMGPRABLZCMC-FQLKHUMRSA-N
MW448.70 g/mol
LogP9.37
Rot. Bonds8

About ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine

ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine (PubChem CID 142562397) has the molecular formula C30H44N2O and a molecular weight of 448.70 g/mol. Its IUPAC name is ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine.

Molecular Properties

Compound Nameethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine
PubChem CID142562397
Molecular FormulaC30H44N2O
Molecular Weight448.70 g/mol
Exact Mass448.35
IUPAC Nameethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine
SMILESC/C=C\C(=N/CC)c1ccc(C)c(Oc2cc(C(=C/CC)/N=C/C)ccc2C)c1.CC.CC
InChIInChI=1S/C26H32N2O.2C2H6/c1-7-11-23(27-9-3)21-15-13-19(5)25(17-21)29-26-18-22(16-14-20(26)6)24(12-8-2)28-10-4;2*1-2/h7,10-18H,8-9H2,1-6H3;2*1-2H3/b11-7-,24-12-,27-23+,28-10+;;
InChIKeySCBMGPRABLZCMC-FQLKHUMRSA-N
XLogP9.37
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine?
The IUPAC name of ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine (CID 142562397) is ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine.
What is the SMILES notation for ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine?
The canonical SMILES for ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine is C/C=C\C(=N/CC)c1ccc(C)c(Oc2cc(C(=C/CC)/N=C/C)ccc2C)c1.CC.CC.
What is the InChIKey of ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine?
The InChIKey is SCBMGPRABLZCMC-FQLKHUMRSA-N. The full InChI is InChI=1S/C26H32N2O.2C2H6/c1-7-11-23(27-9-3)21-15-13-19(5)25(17-21)29-26-18-22(16-14-20(26)6)24(12-8-2)28-10-4;2*1-2/h7,10-18H,8-9H2,1-6H3;2*1-2H3/b11-7-,24-12-,27-23+,28-10+;;.
What are the key properties of ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine?
ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine has a molecular weight of 448.70 g/mol, XLogP of 9.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-ethyl-1-[3-[5-[(Z)-1-(ethylideneamino)but-1-enyl]-2-methylphenoxy]-4-methylphenyl]but-2-en-1-imine is sourced from PubChem (CID 142562397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).