8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile

C29H30N2O2 — CID 18680085

IUPAC8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile
SMILESCC(C)C1=NCCc2ccc(/C=C/c3cc(C(CO)CCO)c4cc(C#N)ccc4c3)cc21
InChIInChI=1S/C29H30N2O2/c1-19(2)29-28-14-20(5-7-23(28)9-11-31-29)3-4-21-13-24-8-6-22(17-30)16-26(24)27(15-21)25(18-33)10-12-32/h3-8,13-16,19,25,32-33H,9-12,18H2,1-2H3/b4-3+
InChIKeyZPKLQTHNUNQIIJ-ONEGZZNKSA-N
MW438.57 g/mol
LogP5.34
Rot. Bonds7

About 8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile

8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile (PubChem CID 18680085) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile
PubChem CID18680085
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile
SMILESCC(C)C1=NCCc2ccc(/C=C/c3cc(C(CO)CCO)c4cc(C#N)ccc4c3)cc21
InChIInChI=1S/C29H30N2O2/c1-19(2)29-28-14-20(5-7-23(28)9-11-31-29)3-4-21-13-24-8-6-22(17-30)16-26(24)27(15-21)25(18-33)10-12-32/h3-8,13-16,19,25,32-33H,9-12,18H2,1-2H3/b4-3+
InChIKeyZPKLQTHNUNQIIJ-ONEGZZNKSA-N
XLogP5.34
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile?
The IUPAC name of 8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile (CID 18680085) is 8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile?
The canonical SMILES for 8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile is CC(C)C1=NCCc2ccc(/C=C/c3cc(C(CO)CCO)c4cc(C#N)ccc4c3)cc21.
What is the InChIKey of 8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile?
The InChIKey is ZPKLQTHNUNQIIJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-19(2)29-28-14-20(5-7-23(28)9-11-31-29)3-4-21-13-24-8-6-22(17-30)16-26(24)27(15-21)25(18-33)10-12-32/h3-8,13-16,19,25,32-33H,9-12,18H2,1-2H3/b4-3+.
What are the key properties of 8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile?
8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile has a molecular weight of 438.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-dihydroxybutan-2-yl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 18680085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).