3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one

C16H16O2 — CID 68655926

IUPAC3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
SMILESCOC1(C=CC(=O)c2ccccc2)C=CC=CC1
InChIInChI=1S/C16H16O2/c1-18-16(11-6-3-7-12-16)13-10-15(17)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKeyFSVKPPDYGAMAIG-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.33
Rot. Bonds4

About 3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one

3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one (PubChem CID 68655926) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
PubChem CID68655926
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
SMILESCOC1(C=CC(=O)c2ccccc2)C=CC=CC1
InChIInChI=1S/C16H16O2/c1-18-16(11-6-3-7-12-16)13-10-15(17)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKeyFSVKPPDYGAMAIG-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one (CID 68655926) is 3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one is COC1(C=CC(=O)c2ccccc2)C=CC=CC1.
What is the InChIKey of 3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
The InChIKey is FSVKPPDYGAMAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-18-16(11-6-3-7-12-16)13-10-15(17)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3.
What are the key properties of 3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one has a molecular weight of 240.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxycyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 68655926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).