[4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate

C39H35NO5 — CID 20582109

IUPAC[4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate
SMILESCOc1ccc(/C(=C\c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC(=O)OCC(C)=O)cc2)cc1
InChIInChI=1S/C39H35NO5/c1-27-5-15-33(16-6-27)40(34-17-7-28(2)8-18-34)35-19-9-30(10-20-35)25-38(31-11-21-36(43-4)22-12-31)32-13-23-37(24-14-32)45-39(42)44-26-29(3)41/h5-25H,26H2,1-4H3/b38-25+
InChIKeyQJUFCWNKPNRFQU-XPGZBYHPSA-N
MW597.71 g/mol
LogP9.48
Rot. Bonds10

About [4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate

[4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate (PubChem CID 20582109) has the molecular formula C39H35NO5 and a molecular weight of 597.71 g/mol. Its IUPAC name is [4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate.

Molecular Properties

Compound Name[4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate
PubChem CID20582109
Molecular FormulaC39H35NO5
Molecular Weight597.71 g/mol
Exact Mass597.25
IUPAC Name[4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate
SMILESCOc1ccc(/C(=C\c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC(=O)OCC(C)=O)cc2)cc1
InChIInChI=1S/C39H35NO5/c1-27-5-15-33(16-6-27)40(34-17-7-28(2)8-18-34)35-19-9-30(10-20-35)25-38(31-11-21-36(43-4)22-12-31)32-13-23-37(24-14-32)45-39(42)44-26-29(3)41/h5-25H,26H2,1-4H3/b38-25+
InChIKeyQJUFCWNKPNRFQU-XPGZBYHPSA-N
XLogP9.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate
CID 20582106
6-[4-[(Z)-1-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate
CID 59061614
6-[4-[(Z)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]carbonyloxyhexyl acetate
CID 59061609
N-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 54214278
[3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate
CID 20582103
[4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol
CID 73461398
N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 22899856
[4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate
CID 59801352
4-[(Z)-2-(4-methoxyphenyl)-2-[4-[(E)-1-(4-methoxyphenyl)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 163788418
[4-[4-(hydroxymethyl)-N-[4-[(Z)-1-[4-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]phenyl]-2-[4-[(E)-2-[4-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]phenyl]-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino]phenyl]methanol
CID 159978372
[4-[2-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]-1-[4-(hydroxymethyl)phenyl]ethenyl]phenyl]methanol
CID 58325614
4-[(E)-2-(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]aniline
CID 122467021

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate?
The IUPAC name of [4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate (CID 20582109) is [4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate.
What is the SMILES notation for [4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate?
The canonical SMILES for [4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate is COc1ccc(/C(=C\c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC(=O)OCC(C)=O)cc2)cc1.
What is the InChIKey of [4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate?
The InChIKey is QJUFCWNKPNRFQU-XPGZBYHPSA-N. The full InChI is InChI=1S/C39H35NO5/c1-27-5-15-33(16-6-27)40(34-17-7-28(2)8-18-34)35-19-9-30(10-20-35)25-38(31-11-21-36(43-4)22-12-31)32-13-23-37(24-14-32)45-39(42)44-26-29(3)41/h5-25H,26H2,1-4H3/b38-25+.
What are the key properties of [4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate?
[4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate has a molecular weight of 597.71 g/mol, XLogP of 9.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate is sourced from PubChem (CID 20582109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).