[3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate

C40H35NO5 — CID 20582103

IUPAC[3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate
SMILESCOc1ccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C/c4cccc(OC(=O)OCC(C)=O)c4)cc3)cc2)cc1
InChIInChI=1S/C40H35NO5/c1-29-7-19-35(20-8-29)41(36-21-13-31(14-22-36)9-10-33-17-25-38(44-3)26-18-33)37-23-15-32(16-24-37)11-12-34-5-4-6-39(27-34)46-40(43)45-28-30(2)42/h4-27H,28H2,1-3H3/b10-9+,12-11+
InChIKeyWBSPHNWSVBNSPD-HULFFUFUSA-N
MW609.72 g/mol
LogP9.92
Rot. Bonds11

About [3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate

[3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate (PubChem CID 20582103) has the molecular formula C40H35NO5 and a molecular weight of 609.72 g/mol. Its IUPAC name is [3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate.

Molecular Properties

Compound Name[3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate
PubChem CID20582103
Molecular FormulaC40H35NO5
Molecular Weight609.72 g/mol
Exact Mass609.25
IUPAC Name[3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate
SMILESCOc1ccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C/c4cccc(OC(=O)OCC(C)=O)c4)cc3)cc2)cc1
InChIInChI=1S/C40H35NO5/c1-29-7-19-35(20-8-29)41(36-21-13-31(14-22-36)9-10-33-17-25-38(44-3)26-18-33)37-23-15-32(16-24-37)11-12-34-5-4-6-39(27-34)46-40(43)45-28-30(2)42/h4-27H,28H2,1-3H3/b10-9+,12-11+
InChIKeyWBSPHNWSVBNSPD-HULFFUFUSA-N
XLogP9.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 59.92
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
[4-[(E)-2-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-1-(4-methoxyphenyl)ethenyl]phenyl] 2-oxopropyl carbonate
CID 20582106
[4-[2-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] acetate
CID 59061605
[4-[1-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 59061621
[4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 20582060
3-methoxy-N-(3-methoxyphenyl)-N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]aniline
CID 69462204
N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
CID 59905387
4-methyl-N-[4-[(E)-2-(3-phenoxyphenyl)ethenyl]phenyl]-N-phenylaniline
CID 15180917
[4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene
CID 143103720
[4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate
CID 59047681
4-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 166938463
3-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]-N-[3-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 118136756

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate?
The IUPAC name of [3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate (CID 20582103) is [3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate.
What is the SMILES notation for [3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate?
The canonical SMILES for [3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate is COc1ccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C/c4cccc(OC(=O)OCC(C)=O)c4)cc3)cc2)cc1.
What is the InChIKey of [3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate?
The InChIKey is WBSPHNWSVBNSPD-HULFFUFUSA-N. The full InChI is InChI=1S/C40H35NO5/c1-29-7-19-35(20-8-29)41(36-21-13-31(14-22-36)9-10-33-17-25-38(44-3)26-18-33)37-23-15-32(16-24-37)11-12-34-5-4-6-39(27-34)46-40(43)45-28-30(2)42/h4-27H,28H2,1-3H3/b10-9+,12-11+.
What are the key properties of [3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate?
[3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate has a molecular weight of 609.72 g/mol, XLogP of 9.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-[4-(N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate is sourced from PubChem (CID 20582103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).