(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile

C46H42N4O2 — CID 177473201

IUPAC(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile
SMILESCCCCOc1ccc(/C=C(\C#N)c2ccc(/N=C/c3ccc(/C=N/c4ccc(/C(C#N)=C\c5ccc(OCCCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H42N4O2/c1-3-5-27-51-45-23-11-35(12-24-45)29-41(31-47)39-15-19-43(20-16-39)49-33-37-7-9-38(10-8-37)34-50-44-21-17-40(18-22-44)42(32-48)30-36-13-25-46(26-14-36)52-28-6-4-2/h7-26,29-30,33-34H,3-6,27-28H2,1-2H3/b41-29-,42-30+,49-33+,50-34+
InChIKeyCRTQDNHKTLNITB-WOVLSEJZSA-N
MW682.87 g/mol
LogP11.67
Rot. Bonds16

About (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile

(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile (PubChem CID 177473201) has the molecular formula C46H42N4O2 and a molecular weight of 682.87 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile
PubChem CID177473201
Molecular FormulaC46H42N4O2
Molecular Weight682.87 g/mol
Exact Mass682.33
IUPAC Name(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile
SMILESCCCCOc1ccc(/C=C(\C#N)c2ccc(/N=C/c3ccc(/C=N/c4ccc(/C(C#N)=C\c5ccc(OCCCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H42N4O2/c1-3-5-27-51-45-23-11-35(12-24-45)29-41(31-47)39-15-19-43(20-16-39)49-33-37-7-9-38(10-8-37)34-50-44-21-17-40(18-22-44)42(32-48)30-36-13-25-46(26-14-36)52-28-6-4-2/h7-26,29-30,33-34H,3-6,27-28H2,1-2H3/b41-29-,42-30+,49-33+,50-34+
InChIKeyCRTQDNHKTLNITB-WOVLSEJZSA-N
XLogP11.67
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile with MolForge

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Related Compounds

2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
1-(4-butoxyphenyl)-N-(4-ethylphenyl)methanimine;ethane
CID 143730217
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile (CID 177473201) is (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile is CCCCOc1ccc(/C=C(\C#N)c2ccc(/N=C/c3ccc(/C=N/c4ccc(/C(C#N)=C\c5ccc(OCCCC)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile?
The InChIKey is CRTQDNHKTLNITB-WOVLSEJZSA-N. The full InChI is InChI=1S/C46H42N4O2/c1-3-5-27-51-45-23-11-35(12-24-45)29-41(31-47)39-15-19-43(20-16-39)49-33-37-7-9-38(10-8-37)34-50-44-21-17-40(18-22-44)42(32-48)30-36-13-25-46(26-14-36)52-28-6-4-2/h7-26,29-30,33-34H,3-6,27-28H2,1-2H3/b41-29-,42-30+,49-33+,50-34+.
What are the key properties of (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile?
(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile has a molecular weight of 682.87 g/mol, XLogP of 11.67, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile is sourced from PubChem (CID 177473201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).