tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate

C33H31NO4 — CID 142470364

IUPACtert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1C=O
InChIInChI=1S/C33H31NO4/c1-33(2,3)38-32(36)24-37-31-22-26(16-19-27(31)23-35)15-14-25-17-20-30(21-18-25)34(28-10-6-4-7-11-28)29-12-8-5-9-13-29/h4-23H,24H2,1-3H3/b15-14+
InChIKeySINKKUIYOLQKEV-CCEZHUSRSA-N
MW505.61 g/mol
LogP7.86
Rot. Bonds9

About tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate

tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate (PubChem CID 142470364) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate
PubChem CID142470364
Molecular FormulaC33H31NO4
Molecular Weight505.61 g/mol
Exact Mass505.23
IUPAC Nametert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1C=O
InChIInChI=1S/C33H31NO4/c1-33(2,3)38-32(36)24-37-31-22-26(16-19-27(31)23-35)15-14-25-17-20-30(21-18-25)34(28-10-6-4-7-11-28)29-12-8-5-9-13-29/h4-23H,24H2,1-3H3/b15-14+
InChIKeySINKKUIYOLQKEV-CCEZHUSRSA-N
XLogP7.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate (CID 142470364) is tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)ccc1C=O.
What is the InChIKey of tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate?
The InChIKey is SINKKUIYOLQKEV-CCEZHUSRSA-N. The full InChI is InChI=1S/C33H31NO4/c1-33(2,3)38-32(36)24-37-31-22-26(16-19-27(31)23-35)15-14-25-17-20-30(21-18-25)34(28-10-6-4-7-11-28)29-12-8-5-9-13-29/h4-23H,24H2,1-3H3/b15-14+.
What are the key properties of tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate?
tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate has a molecular weight of 505.61 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate is sourced from PubChem (CID 142470364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).