2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol

C38H45NO9 — CID 89268743

IUPAC2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol
SMILESCCOCC(O)Oc1ccc(C=Cc2ccc(N(c3ccc(OC(O)COCC)cc3)c3ccc(OC(O)COCC)cc3)cc2)cc1
InChIInChI=1S/C38H45NO9/c1-4-43-25-36(40)46-33-19-11-29(12-20-33)8-7-28-9-13-30(14-10-28)39(31-15-21-34(22-16-31)47-37(41)26-44-5-2)32-17-23-35(24-18-32)48-38(42)27-45-6-3/h7-24,36-38,40-42H,4-6,25-27H2,1-3H3
InChIKeyLGNPROCHHKOVAE-UHFFFAOYSA-N
MW659.78 g/mol
LogP6.53
Rot. Bonds20

About 2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol

2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol (PubChem CID 89268743) has the molecular formula C38H45NO9 and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol
PubChem CID89268743
Molecular FormulaC38H45NO9
Molecular Weight659.78 g/mol
Exact Mass659.31
IUPAC Name2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol
SMILESCCOCC(O)Oc1ccc(C=Cc2ccc(N(c3ccc(OC(O)COCC)cc3)c3ccc(OC(O)COCC)cc3)cc2)cc1
InChIInChI=1S/C38H45NO9/c1-4-43-25-36(40)46-33-19-11-29(12-20-33)8-7-28-9-13-30(14-10-28)39(31-15-21-34(22-16-31)47-37(41)26-44-5-2)32-17-23-35(24-18-32)48-38(42)27-45-6-3/h7-24,36-38,40-42H,4-6,25-27H2,1-3H3
InChIKeyLGNPROCHHKOVAE-UHFFFAOYSA-N
XLogP6.53
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-bis[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]aniline
CID 122211085
3-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 23132622
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-diphenylaniline
CID 70499270
N,N-bis(4-methoxyphenyl)-4-[2-[2,4,5-tris[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 155888504
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040
2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenoxy]-3-fluoropropan-1-ol
CID 59547143
1-(2-ethoxyethoxy)-4-[(E)-2-[4-(2-ethoxyethoxy)phenyl]ethenyl]benzene
CID 134394196
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244
N,N-bis(4-propan-2-ylphenyl)-4-[(E)-2-[4-[(E)-2-[4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 22900193
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]anilino)phenoxy]ethanol
CID 71095161
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]-4-methylanilino)phenoxy]ethanol
CID 71095103

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol?
The IUPAC name of 2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol (CID 89268743) is 2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol.
What is the SMILES notation for 2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol?
The canonical SMILES for 2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol is CCOCC(O)Oc1ccc(C=Cc2ccc(N(c3ccc(OC(O)COCC)cc3)c3ccc(OC(O)COCC)cc3)cc2)cc1.
What is the InChIKey of 2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol?
The InChIKey is LGNPROCHHKOVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO9/c1-4-43-25-36(40)46-33-19-11-29(12-20-33)8-7-28-9-13-30(14-10-28)39(31-15-21-34(22-16-31)47-37(41)26-44-5-2)32-17-23-35(24-18-32)48-38(42)27-45-6-3/h7-24,36-38,40-42H,4-6,25-27H2,1-3H3.
What are the key properties of 2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol?
2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol has a molecular weight of 659.78 g/mol, XLogP of 6.53, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-[2-[4-[4-(2-ethoxy-1-hydroxyethoxy)-N-[4-(2-ethoxy-1-hydroxyethoxy)phenyl]anilino]phenyl]ethenyl]phenoxy]ethanol is sourced from PubChem (CID 89268743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).