(E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C32H26N6O2 — CID 102369506

IUPAC(E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(N(c2ccc(/C=C/c3ccc(/C=C(\C#N)c4nn[nH]n4)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H26N6O2/c1-39-30-17-13-28(14-18-30)38(29-15-19-31(40-2)20-16-29)27-11-9-24(10-12-27)4-3-23-5-7-25(8-6-23)21-26(22-33)32-34-36-37-35-32/h3-21H,1-2H3,(H,34,35,36,37)/b4-3+,26-21+
InChIKeyDZYPTWJAZUTFFT-FKOSWOJBSA-N
MW526.60 g/mol
LogP6.92
Rot. Bonds9

About (E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

(E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 102369506) has the molecular formula C32H26N6O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID102369506
Molecular FormulaC32H26N6O2
Molecular Weight526.60 g/mol
Exact Mass526.21
IUPAC Name(E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(N(c2ccc(/C=C/c3ccc(/C=C(\C#N)c4nn[nH]n4)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H26N6O2/c1-39-30-17-13-28(14-18-30)38(29-15-19-31(40-2)20-16-29)27-11-9-24(10-12-27)4-3-23-5-7-25(8-6-23)21-26(22-33)32-34-36-37-35-32/h3-21H,1-2H3,(H,34,35,36,37)/b4-3+,26-21+
InChIKeyDZYPTWJAZUTFFT-FKOSWOJBSA-N
XLogP6.92
TPSA99.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 132601605
(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane
CID 139204005
(Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 144600409
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
N,N-bis(4-methoxyphenyl)-4-[2-[2,4,5-tris[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 155888504
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-phenylaniline
CID 59935129
(Z)-3-(4-methoxyphenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
CID 20850441
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
(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
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 102369506) is (E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1ccc(N(c2ccc(/C=C/c3ccc(/C=C(\C#N)c4nn[nH]n4)cc3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is DZYPTWJAZUTFFT-FKOSWOJBSA-N. The full InChI is InChI=1S/C32H26N6O2/c1-39-30-17-13-28(14-18-30)38(29-15-19-31(40-2)20-16-29)27-11-9-24(10-12-27)4-3-23-5-7-25(8-6-23)21-26(22-33)32-34-36-37-35-32/h3-21H,1-2H3,(H,34,35,36,37)/b4-3+,26-21+.
What are the key properties of (E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
(E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 526.60 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 102369506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).