(E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal

C16H12O3Se — CID 156771931

IUPAC(E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal
SMILESCOc1ccc(/C=C/C=O)c(-c2c(O)ccc3c2[Se]3)c1
InChIInChI=1S/C16H12O3Se/c1-19-11-5-4-10(3-2-8-17)12(9-11)15-13(18)6-7-14-16(15)20-14/h2-9,18H,1H3/b3-2+
InChIKeyPSHRMDVMPDXEJM-NSCUHMNNSA-N
MW331.23 g/mol
LogP1.25
Rot. Bonds4

About (E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal

(E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal (PubChem CID 156771931) has the molecular formula C16H12O3Se and a molecular weight of 331.23 g/mol. Its IUPAC name is (E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal
PubChem CID156771931
Molecular FormulaC16H12O3Se
Molecular Weight331.23 g/mol
Exact Mass332.00
IUPAC Name(E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal
SMILESCOc1ccc(/C=C/C=O)c(-c2c(O)ccc3c2[Se]3)c1
InChIInChI=1S/C16H12O3Se/c1-19-11-5-4-10(3-2-8-17)12(9-11)15-13(18)6-7-14-16(15)20-14/h2-9,18H,1H3/b3-2+
InChIKeyPSHRMDVMPDXEJM-NSCUHMNNSA-N
XLogP1.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 143512084
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CID 153436241
3-(6-methoxy-1H-indol-3-yl)prop-2-enal
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CID 53220437
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
3-hydroxy-6-methoxynaphthalene-2-carbaldehyde
CID 130034455
4-methoxy-2-[2-(2-pyridin-2-ylethenyl)phenyl]phenol
CID 175530203
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CID 67020173
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenol
CID 56681826

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal?
The IUPAC name of (E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal (CID 156771931) is (E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal?
The canonical SMILES for (E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal is COc1ccc(/C=C/C=O)c(-c2c(O)ccc3c2[Se]3)c1.
What is the InChIKey of (E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal?
The InChIKey is PSHRMDVMPDXEJM-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H12O3Se/c1-19-11-5-4-10(3-2-8-17)12(9-11)15-13(18)6-7-14-16(15)20-14/h2-9,18H,1H3/b3-2+.
What are the key properties of (E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal?
(E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal has a molecular weight of 331.23 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-hydroxy-7-selenabicyclo[4.1.0]hepta-1(6),2,4-trien-2-yl)-4-methoxyphenyl]prop-2-enal is sourced from PubChem (CID 156771931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).