[(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

C28H30ClNO5 — CID 110177160

IUPAC[(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCOc1cccc(/C=C(/C(=O)CC[NH2+]C(C)C(O)c2ccccc2)c2ccc3c(c2)OCO3)c1.[Cl-]
InChIInChI=1S/C28H29NO5.ClH/c1-19(28(31)21-8-4-3-5-9-21)29-14-13-25(30)24(16-20-7-6-10-23(15-20)32-2)22-11-12-26-27(17-22)34-18-33-26;/h3-12,15-17,19,28-29,31H,13-14,18H2,1-2H3;1H/b24-16+;
InChIKeyFJIUTIOCOPJXGR-RSOFWHLMSA-N
MW496.00 g/mol
LogP0.61
Rot. Bonds10

About [(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

[(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 110177160) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is [(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name[(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
PubChem CID110177160
Molecular FormulaC28H30ClNO5
Molecular Weight496.00 g/mol
Exact Mass495.18
IUPAC Name[(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCOc1cccc(/C=C(/C(=O)CC[NH2+]C(C)C(O)c2ccccc2)c2ccc3c(c2)OCO3)c1.[Cl-]
InChIInChI=1S/C28H29NO5.ClH/c1-19(28(31)21-8-4-3-5-9-21)29-14-13-25(30)24(16-20-7-6-10-23(15-20)32-2)22-11-12-26-27(17-22)34-18-33-26;/h3-12,15-17,19,28-29,31H,13-14,18H2,1-2H3;1H/b24-16+;
InChIKeyFJIUTIOCOPJXGR-RSOFWHLMSA-N
XLogP0.61
TPSA81.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of [(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 110177160) is [(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for [(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for [(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is COc1cccc(/C=C(/C(=O)CC[NH2+]C(C)C(O)c2ccccc2)c2ccc3c(c2)OCO3)c1.[Cl-].
What is the InChIKey of [(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is FJIUTIOCOPJXGR-RSOFWHLMSA-N. The full InChI is InChI=1S/C28H29NO5.ClH/c1-19(28(31)21-8-4-3-5-9-21)29-14-13-25(30)24(16-20-7-6-10-23(15-20)32-2)22-11-12-26-27(17-22)34-18-33-26;/h3-12,15-17,19,28-29,31H,13-14,18H2,1-2H3;1H/b24-16+;.
What are the key properties of [(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
[(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 496.00 g/mol, XLogP of 0.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(1,3-benzodioxol-5-yl)-5-(3-methoxyphenyl)-3-oxopent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110177160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).