(E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid

C40H42N2O4 — CID 89455881

IUPAC(E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cc(/C=C(\C#N)C(=O)O)c(OC)cc1/C=C/c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C40H42N2O4/c1-39(2,3)31-13-19-34(20-14-31)42(35-21-15-32(16-22-35)40(4,5)6)33-17-10-27(11-18-33)9-12-28-24-37(46-8)29(25-36(28)45-7)23-30(26-41)38(43)44/h9-25H,1-8H3,(H,43,44)/b12-9+,30-23+
InChIKeyDOUCMPVBRPORMM-JQGVWWMCSA-N
MW614.79 g/mol
LogP9.93
Rot. Bonds9

About (E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid

(E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid (PubChem CID 89455881) has the molecular formula C40H42N2O4 and a molecular weight of 614.79 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid
PubChem CID89455881
Molecular FormulaC40H42N2O4
Molecular Weight614.79 g/mol
Exact Mass614.31
IUPAC Name(E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cc(/C=C(\C#N)C(=O)O)c(OC)cc1/C=C/c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C40H42N2O4/c1-39(2,3)31-13-19-34(20-14-31)42(35-21-15-32(16-22-35)40(4,5)6)33-17-10-27(11-18-33)9-12-28-24-37(46-8)29(25-36(28)45-7)23-30(26-41)38(43)44/h9-25H,1-8H3,(H,43,44)/b12-9+,30-23+
InChIKeyDOUCMPVBRPORMM-JQGVWWMCSA-N
XLogP9.93
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 59449275
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 177431049
(E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
CID 90349811
(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid
CID 177385362
3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 78145439
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid
CID 142470377
2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
CID 78145440
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid (CID 89455881) is (E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid is COc1cc(/C=C(\C#N)C(=O)O)c(OC)cc1/C=C/c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is DOUCMPVBRPORMM-JQGVWWMCSA-N. The full InChI is InChI=1S/C40H42N2O4/c1-39(2,3)31-13-19-34(20-14-31)42(35-21-15-32(16-22-35)40(4,5)6)33-17-10-27(11-18-33)9-12-28-24-37(46-8)29(25-36(28)45-7)23-30(26-41)38(43)44/h9-25H,1-8H3,(H,43,44)/b12-9+,30-23+.
What are the key properties of (E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 614.79 g/mol, XLogP of 9.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 89455881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).