[10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate

C37H27NO2 — CID 59302149

IUPAC[10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c2ccccc2c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C37H27NO2/c1-2-36(39)40-37-34-19-11-9-17-31(34)33(32-18-10-12-20-35(32)37)26-23-27-21-24-30(25-22-27)38(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h2-26H,1H2/b26-23+
InChIKeyNKHHIDDMASXIEY-WNAAXNPUSA-N
MW517.63 g/mol
LogP9.72
Rot. Bonds7

About [10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate

[10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate (PubChem CID 59302149) has the molecular formula C37H27NO2 and a molecular weight of 517.63 g/mol. Its IUPAC name is [10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate.

Molecular Properties

Compound Name[10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate
PubChem CID59302149
Molecular FormulaC37H27NO2
Molecular Weight517.63 g/mol
Exact Mass517.20
IUPAC Name[10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c2ccccc2c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C37H27NO2/c1-2-36(39)40-37-34-19-11-9-17-31(34)33(32-18-10-12-20-35(32)37)26-23-27-21-24-30(25-22-27)38(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h2-26H,1H2/b26-23+
InChIKeyNKHHIDDMASXIEY-WNAAXNPUSA-N
XLogP9.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 59302166
[6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate
CID 58520027
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 143438529
[4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate
CID 59899796
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
4-[2-(4-ethenylphenyl)ethenyl]-N-[4-[2-(4-ethenylphenyl)ethenyl]phenyl]-N-phenylaniline
CID 142673851

Frequently Asked Questions

What is the IUPAC name of [10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate?
The IUPAC name of [10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate (CID 59302149) is [10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate.
What is the SMILES notation for [10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate?
The canonical SMILES for [10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate is C=CC(=O)Oc1c2ccccc2c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of [10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate?
The InChIKey is NKHHIDDMASXIEY-WNAAXNPUSA-N. The full InChI is InChI=1S/C37H27NO2/c1-2-36(39)40-37-34-19-11-9-17-31(34)33(32-18-10-12-20-35(32)37)26-23-27-21-24-30(25-22-27)38(28-13-5-3-6-14-28)29-15-7-4-8-16-29/h2-26H,1H2/b26-23+.
What are the key properties of [10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate?
[10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate has a molecular weight of 517.63 g/mol, XLogP of 9.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate is sourced from PubChem (CID 59302149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).