ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate

C30H28N2O3 — CID 122577792

IUPACethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate
SMILESCCO/C(=N\c1ccc(Oc2ccc(/N=C(\OCC)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H28N2O3/c1-3-33-29(23-11-7-5-8-12-23)31-25-15-19-27(20-16-25)35-28-21-17-26(18-22-28)32-30(34-4-2)24-13-9-6-10-14-24/h5-22H,3-4H2,1-2H3/b31-29-,32-30-
InChIKeyYRJQNTWAXNFHKU-SZDCHMHBSA-N
MW464.57 g/mol
LogP7.71
Rot. Bonds8

About ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate

ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate (PubChem CID 122577792) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate.

Molecular Properties

Compound Nameethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate
PubChem CID122577792
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Nameethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate
SMILESCCO/C(=N\c1ccc(Oc2ccc(/N=C(\OCC)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H28N2O3/c1-3-33-29(23-11-7-5-8-12-23)31-25-15-19-27(20-16-25)35-28-21-17-26(18-22-28)32-30(34-4-2)24-13-9-6-10-14-24/h5-22H,3-4H2,1-2H3/b31-29-,32-30-
InChIKeyYRJQNTWAXNFHKU-SZDCHMHBSA-N
XLogP7.71
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-[4-[2-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzenecarboximidate
CID 122365396
methyl N-[4-[[methoxy(phenyl)methylidene]amino]phenyl]benzenecarboximidate
CID 122577864
ethyl N-ethynylbenzenecarboximidate
CID 134869997
sodium 1-ethoxy-N-phenylmethanimidate
CID 23666386
ethyl N-butylbenzenecarboximidate
CID 19093178
ethyl N-[4-[4-[2-[4-[4-(1-ethoxyethylideneamino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]ethanimidate
CID 122577844
ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate
CID 154707933
ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate
CID 15783640
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
ethyl N-(1-phenylpropan-2-yl)benzenecarboximidate
CID 23330240
ethyl 2-fluoro-2-(4-phenoxyphenoxy)acetate
CID 79361865
(4-cyanophenyl) 4-phenoxy-N-phenylbenzenecarboximidate
CID 10916146

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate?
The IUPAC name of ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate (CID 122577792) is ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate.
What is the SMILES notation for ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate?
The canonical SMILES for ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate is CCO/C(=N\c1ccc(Oc2ccc(/N=C(\OCC)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate?
The InChIKey is YRJQNTWAXNFHKU-SZDCHMHBSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-3-33-29(23-11-7-5-8-12-23)31-25-15-19-27(20-16-25)35-28-21-17-26(18-22-28)32-30(34-4-2)24-13-9-6-10-14-24/h5-22H,3-4H2,1-2H3/b31-29-,32-30-.
What are the key properties of ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate?
ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate has a molecular weight of 464.57 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate is sourced from PubChem (CID 122577792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).