3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol

C30H35NO2 — CID 138493139

IUPAC3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1cccc(O)c1)C1C=CC(C2CCN(C3CC3)C2)=CC1)c1ccccc1
InChIInChI=1S/C30H35NO2/c32-19-5-10-29(23-6-2-1-3-7-23)30(25-8-4-9-28(33)20-25)24-13-11-22(12-14-24)26-17-18-31(21-26)27-15-16-27/h1-4,6-9,11-13,20,24,26-27,32-33H,5,10,14-19,21H2/b30-29+
InChIKeyNDRNALKYZJFIRT-QVIHXGFCSA-N
MW441.62 g/mol
LogP6.06
Rot. Bonds8

About 3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol

3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 138493139) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol
PubChem CID138493139
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Name3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESOCCC/C(=C(\c1cccc(O)c1)C1C=CC(C2CCN(C3CC3)C2)=CC1)c1ccccc1
InChIInChI=1S/C30H35NO2/c32-19-5-10-29(23-6-2-1-3-7-23)30(25-8-4-9-28(33)20-25)24-13-11-22(12-14-24)26-17-18-31(21-26)27-15-16-27/h1-4,6-9,11-13,20,24,26-27,32-33H,5,10,14-19,21H2/b30-29+
InChIKeyNDRNALKYZJFIRT-QVIHXGFCSA-N
XLogP6.06
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The IUPAC name of 3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 138493139) is 3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol is OCCC/C(=C(\c1cccc(O)c1)C1C=CC(C2CCN(C3CC3)C2)=CC1)c1ccccc1.
What is the InChIKey of 3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The InChIKey is NDRNALKYZJFIRT-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H35NO2/c32-19-5-10-29(23-6-2-1-3-7-23)30(25-8-4-9-28(33)20-25)24-13-11-22(12-14-24)26-17-18-31(21-26)27-15-16-27/h1-4,6-9,11-13,20,24,26-27,32-33H,5,10,14-19,21H2/b30-29+.
What are the key properties of 3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 441.62 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 138493139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).