(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one

C16H13N3O2 — CID 6000631

IUPAC(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(N3N=N3)cc2)cc1
InChIInChI=1S/C16H13N3O2/c1-21-15-9-5-13(6-10-15)16(20)11-4-12-2-7-14(8-3-12)19-17-18-19/h2-11H,1H3/b11-4+
InChIKeyRKJYOHXKHUNKNA-NYYWCZLTSA-N
MW279.30 g/mol
LogP3.69
Rot. Bonds5

About (E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 6000631) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
PubChem CID6000631
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(N3N=N3)cc2)cc1
InChIInChI=1S/C16H13N3O2/c1-21-15-9-5-13(6-10-15)16(20)11-4-12-2-7-14(8-3-12)19-17-18-19/h2-11H,1H3/b11-4+
InChIKeyRKJYOHXKHUNKNA-NYYWCZLTSA-N
XLogP3.69
TPSA54.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
1-(4-hydroxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 2840008
(E)-3-(4-methoxyphenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
CID 24971019
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
(E)-3-(4-methoxyphenyl)-1-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one
CID 10453539
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate
CID 139199692
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
CID 71960265

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one (CID 6000631) is (E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(N3N=N3)cc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is RKJYOHXKHUNKNA-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-21-15-9-5-13(6-10-15)16(20)11-4-12-2-7-14(8-3-12)19-17-18-19/h2-11H,1H3/b11-4+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 279.30 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6000631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).