2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione

C16H14O4 — CID 3950721

IUPAC2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESC=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1
InChIInChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3
InChIKeyDLCVFIMWFKVRTM-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.27
Rot. Bonds4

About 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione

2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 3950721) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID3950721
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESC=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1
InChIInChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3
InChIKeyDLCVFIMWFKVRTM-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 3950721) is 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione is C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1.
What is the InChIKey of 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is DLCVFIMWFKVRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3.
What are the key properties of 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 270.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3950721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).