[4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate

C52H43NO5 — CID 20582106

IUPAC[4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate
SMILESCOc1ccc(/C(=C\c2ccc(N(c3ccc(C)cc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(OC(=O)OCC(C)=O)cc2)cc1
InChIInChI=1S/C52H43NO5/c1-37-14-24-45(25-15-37)53(46-26-16-39(17-27-46)34-50(41-10-6-4-7-11-41)42-12-8-5-9-13-42)47-28-18-40(19-29-47)35-51(43-20-30-48(56-3)31-21-43)44-22-32-49(33-23-44)58-52(55)57-36-38(2)54/h4-35H,36H2,1-3H3/b51-35+
InChIKeyGSVNLRSJTUFPOF-QTSWVIMHSA-N
MW761.92 g/mol
LogP12.76
Rot. Bonds13

About [4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate

[4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate (PubChem CID 20582106) has the molecular formula C52H43NO5 and a molecular weight of 761.92 g/mol. Its IUPAC name is [4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate.

Molecular Properties

Compound Name[4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate
PubChem CID20582106
Molecular FormulaC52H43NO5
Molecular Weight761.92 g/mol
Exact Mass761.31
IUPAC Name[4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate
SMILESCOc1ccc(/C(=C\c2ccc(N(c3ccc(C)cc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(OC(=O)OCC(C)=O)cc2)cc1
InChIInChI=1S/C52H43NO5/c1-37-14-24-45(25-15-37)53(46-26-16-39(17-27-46)34-50(41-10-6-4-7-11-41)42-12-8-5-9-13-42)47-28-18-40(19-29-47)35-51(43-20-30-48(56-3)31-21-43)44-22-32-49(33-23-44)58-52(55)57-36-38(2)54/h4-35H,36H2,1-3H3/b51-35+
InChIKeyGSVNLRSJTUFPOF-QTSWVIMHSA-N
XLogP12.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.92
LogP ≤ 512.76
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)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate
CID 20582109
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
[3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate
CID 20582103
4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]-N-[4-[4-(N-[4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 163442886
N-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 54214278
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-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-methylphenyl)-1-phenylethenyl]phenyl]aniline
CID 58841601
N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-phenylaniline
CID 59935129
1-[4-[4-(2,2-diphenylethenyl)-N-[4-[2-[4-[2-[4-[4-(2,2-diphenylethenyl)-N-(4-methoxyphenyl)anilino]phenyl]-1-phenylethenyl]phenyl]-2-phenylethenyl]phenyl]anilino]phenyl]ethanone;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 54475914
[4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol
CID 73461398
2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate
CID 59615584

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate?
The IUPAC name of [4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate (CID 20582106) is [4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate.
What is the SMILES notation for [4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate?
The canonical SMILES for [4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate is COc1ccc(/C(=C\c2ccc(N(c3ccc(C)cc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(OC(=O)OCC(C)=O)cc2)cc1.
What is the InChIKey of [4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate?
The InChIKey is GSVNLRSJTUFPOF-QTSWVIMHSA-N. The full InChI is InChI=1S/C52H43NO5/c1-37-14-24-45(25-15-37)53(46-26-16-39(17-27-46)34-50(41-10-6-4-7-11-41)42-12-8-5-9-13-42)47-28-18-40(19-29-47)35-51(43-20-30-48(56-3)31-21-43)44-22-32-49(33-23-44)58-52(55)57-36-38(2)54/h4-35H,36H2,1-3H3/b51-35+.
What are the key properties of [4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate?
[4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate has a molecular weight of 761.92 g/mol, XLogP of 12.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate is sourced from PubChem (CID 20582106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).