(2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile

C34H39N3O2 — CID 88856839

IUPAC(2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/C=C/C2=C(C#N)/C(=C(/C)C#N)OC2(C)c2ccccc2)c(OC)c1
InChIInChI=1S/C34H39N3O2/c1-6-8-21-37(22-9-7-2)29-20-19-27(32(23-29)38-5)15-13-14-18-31-30(25-36)33(26(3)24-35)39-34(31,4)28-16-11-10-12-17-28/h10-20,23H,6-9,21-22H2,1-5H3/b15-13+,18-14+,33-26+
InChIKeyKGZOTAYQRZQXJI-VPXMWPKOSA-N
MW521.71 g/mol
LogP8.23
Rot. Bonds12

About (2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile

(2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile (PubChem CID 88856839) has the molecular formula C34H39N3O2 and a molecular weight of 521.71 g/mol. Its IUPAC name is (2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile.

Molecular Properties

Compound Name(2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile
PubChem CID88856839
Molecular FormulaC34H39N3O2
Molecular Weight521.71 g/mol
Exact Mass521.30
IUPAC Name(2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile
SMILESCCCCN(CCCC)c1ccc(/C=C/C=C/C2=C(C#N)/C(=C(/C)C#N)OC2(C)c2ccccc2)c(OC)c1
InChIInChI=1S/C34H39N3O2/c1-6-8-21-37(22-9-7-2)29-20-19-27(32(23-29)38-5)15-13-14-18-31-30(25-36)33(26(3)24-35)39-34(31,4)28-16-11-10-12-17-28/h10-20,23H,6-9,21-22H2,1-5H3/b15-13+,18-14+,33-26+
InChIKeyKGZOTAYQRZQXJI-VPXMWPKOSA-N
XLogP8.23
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile?
The IUPAC name of (2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile (CID 88856839) is (2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile.
What is the SMILES notation for (2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile?
The canonical SMILES for (2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile is CCCCN(CCCC)c1ccc(/C=C/C=C/C2=C(C#N)/C(=C(/C)C#N)OC2(C)c2ccccc2)c(OC)c1.
What is the InChIKey of (2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile?
The InChIKey is KGZOTAYQRZQXJI-VPXMWPKOSA-N. The full InChI is InChI=1S/C34H39N3O2/c1-6-8-21-37(22-9-7-2)29-20-19-27(32(23-29)38-5)15-13-14-18-31-30(25-36)33(26(3)24-35)39-34(31,4)28-16-11-10-12-17-28/h10-20,23H,6-9,21-22H2,1-5H3/b15-13+,18-14+,33-26+.
What are the key properties of (2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile?
(2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile has a molecular weight of 521.71 g/mol, XLogP of 8.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile is sourced from PubChem (CID 88856839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).