(E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one

C15H16O3 — CID 135037853

IUPAC(E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one
SMILESCO/C(=C/C(=O)c1ccccc1)C1=CCCCO1
InChIInChI=1S/C15H16O3/c1-17-15(14-9-5-6-10-18-14)11-13(16)12-7-3-2-4-8-12/h2-4,7-9,11H,5-6,10H2,1H3/b15-11+
InChIKeyISBYOJIGXBVYEC-RVDMUPIBSA-N
MW244.29 g/mol
LogP3.09
Rot. Bonds4

About (E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one

(E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one (PubChem CID 135037853) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one
PubChem CID135037853
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one
SMILESCO/C(=C/C(=O)c1ccccc1)C1=CCCCO1
InChIInChI=1S/C15H16O3/c1-17-15(14-9-5-6-10-18-14)11-13(16)12-7-3-2-4-8-12/h2-4,7-9,11H,5-6,10H2,1H3/b15-11+
InChIKeyISBYOJIGXBVYEC-RVDMUPIBSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-pyran-6-yl)-3-phenylprop-2-en-1-one
CID 71377802
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
(2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
CID 135079434
(2,6-dichlorophenyl)-(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102648583
benzhydryl 3,4-dihydro-2H-pyran-6-carboxylate
CID 70345325
methyl (2S)-2-(2-chlorophenyl)-2-(3,4-dihydro-2H-pyran-6-carbonylamino)acetate
CID 95934944
3,4-dihydro-2H-pyran-6-yl-(2-ethoxyphenyl)methanone
CID 102647006
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
N-ethyl-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 171393518
N-(4-methoxyphenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 171393515
N-[2-[(2-phenylacetyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 84585411
methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
CID 143031018

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one (CID 135037853) is (E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one is CO/C(=C/C(=O)c1ccccc1)C1=CCCCO1.
What is the InChIKey of (E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one?
The InChIKey is ISBYOJIGXBVYEC-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H16O3/c1-17-15(14-9-5-6-10-18-14)11-13(16)12-7-3-2-4-8-12/h2-4,7-9,11H,5-6,10H2,1H3/b15-11+.
What are the key properties of (E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one?
(E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one has a molecular weight of 244.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one is sourced from PubChem (CID 135037853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).