2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde

C38H35NO4 — CID 102332220

IUPAC2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde
SMILESO=Cc1ccc(C=O)c(OCCCCCCOc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c1
InChIInChI=1S/C38H35NO4/c40-28-30-15-16-33(29-41)38(27-30)43-26-10-2-1-9-25-42-37-23-19-32(20-24-37)31-17-21-36(22-18-31)39(34-11-5-3-6-12-34)35-13-7-4-8-14-35/h3-8,11-24,27-29H,1-2,9-10,25-26H2
InChIKeyOVWMFSIJLXTPTG-UHFFFAOYSA-N
MW569.70 g/mol
LogP9.47
Rot. Bonds15

About 2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde

2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde (PubChem CID 102332220) has the molecular formula C38H35NO4 and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde.

Molecular Properties

Compound Name2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde
PubChem CID102332220
Molecular FormulaC38H35NO4
Molecular Weight569.70 g/mol
Exact Mass569.26
IUPAC Name2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde
SMILESO=Cc1ccc(C=O)c(OCCCCCCOc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c1
InChIInChI=1S/C38H35NO4/c40-28-30-15-16-33(29-41)38(27-30)43-26-10-2-1-9-25-42-37-23-19-32(20-24-37)31-17-21-36(22-18-31)39(34-11-5-3-6-12-34)35-13-7-4-8-14-35/h3-8,11-24,27-29H,1-2,9-10,25-26H2
InChIKeyOVWMFSIJLXTPTG-UHFFFAOYSA-N
XLogP9.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(N-[4-(2-hydroxyethoxy)phenyl]anilino)phenyl]benzaldehyde
CID 20580224
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
4-[4-[4-[4-[10-[[2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-1,3-benzothiazol-6-yl]oxy]decoxy]phenyl]phenoxy]butyl]-N,N-diphenylaniline;N-(4-bromophenyl)-N-phenyl-4-[6-[8-[4-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]butoxy]phenyl]phenoxy]octoxy]-1,3-benzothiazol-2-yl]aniline;4-(4-formyl-N-[4-[6-[6-[4-(N-phenylanilino)phenoxy]hexoxy]-1,3-benzothiazol-2-yl]phenyl]anilino)benzaldehyde
CID 163685726
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
2-(3-phenoxypropoxy)benzaldehyde
CID 60665355
4-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylethenyl]phenyl]benzaldehyde
CID 141459269
4-[4-(8-hydroxyoctoxy)phenyl]benzaldehyde
CID 18979506
tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate
CID 142470364
4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)benzaldehyde
CID 102447385
2-(N-phenylanilino)terephthalaldehyde
CID 175280355
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
CID 20605378

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde?
The IUPAC name of 2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde (CID 102332220) is 2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde.
What is the SMILES notation for 2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde?
The canonical SMILES for 2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde is O=Cc1ccc(C=O)c(OCCCCCCOc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c1.
What is the InChIKey of 2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde?
The InChIKey is OVWMFSIJLXTPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35NO4/c40-28-30-15-16-33(29-41)38(27-30)43-26-10-2-1-9-25-42-37-23-19-32(20-24-37)31-17-21-36(22-18-31)39(34-11-5-3-6-12-34)35-13-7-4-8-14-35/h3-8,11-24,27-29H,1-2,9-10,25-26H2.
What are the key properties of 2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde?
2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde has a molecular weight of 569.70 g/mol, XLogP of 9.47, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-(N-phenylanilino)phenyl]phenoxy]hexoxy]terephthalaldehyde is sourced from PubChem (CID 102332220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).