2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

C33H29N3O3 — CID 101491322

IUPAC2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(N(CCO)CCO)cc2-c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C33H29N3O3/c1-24-19-29(30(22-34)23-35)20-32(39-24)14-12-28-11-13-31(36(15-17-37)16-18-38)21-33(28)27-9-7-26(8-10-27)25-5-3-2-4-6-25/h2-14,19-21,37-38H,15-18H2,1H3/b14-12+
InChIKeyXSXQFUOJSPQYEE-WYMLVPIESA-N
MW515.61 g/mol
LogP5.99
Rot. Bonds9

About 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 101491322) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
PubChem CID101491322
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Name2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(N(CCO)CCO)cc2-c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C33H29N3O3/c1-24-19-29(30(22-34)23-35)20-32(39-24)14-12-28-11-13-31(36(15-17-37)16-18-38)21-33(28)27-9-7-26(8-10-27)25-5-3-2-4-6-25/h2-14,19-21,37-38H,15-18H2,1H3/b14-12+
InChIKeyXSXQFUOJSPQYEE-WYMLVPIESA-N
XLogP5.99
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-2-[2-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
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2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
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CID 632530
2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
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2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
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2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile (CID 101491322) is 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(/C=C/c2ccc(N(CCO)CCO)cc2-c2ccc(-c3ccccc3)cc2)O1.
What is the InChIKey of 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is XSXQFUOJSPQYEE-WYMLVPIESA-N. The full InChI is InChI=1S/C33H29N3O3/c1-24-19-29(30(22-34)23-35)20-32(39-24)14-12-28-11-13-31(36(15-17-37)16-18-38)21-33(28)27-9-7-26(8-10-27)25-5-3-2-4-6-25/h2-14,19-21,37-38H,15-18H2,1H3/b14-12+.
What are the key properties of 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 515.61 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 101491322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).