1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one

C17H18O4 — CID 67778956

IUPAC1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)C1=CCC(O)(OC)C=C1
InChIInChI=1S/C17H18O4/c1-20-16-6-4-3-5-14(16)7-8-15(18)13-9-11-17(19,21-2)12-10-13/h3-11,19H,12H2,1-2H3
InChIKeyNVXVUTMWWKZTEW-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.50
Rot. Bonds5

About 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one

1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 67778956) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID67778956
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)C1=CCC(O)(OC)C=C1
InChIInChI=1S/C17H18O4/c1-20-16-6-4-3-5-14(16)7-8-15(18)13-9-11-17(19,21-2)12-10-13/h3-11,19H,12H2,1-2H3
InChIKeyNVXVUTMWWKZTEW-UHFFFAOYSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
(E)-3-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618935
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618934
(E)-3-(2-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 6262995
[3-methoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl] dihydrogen phosphate
CID 70506788
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6979569
(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 104957085
1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427653
[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450
(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011008

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (CID 67778956) is 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1C=CC(=O)C1=CCC(O)(OC)C=C1.
What is the InChIKey of 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NVXVUTMWWKZTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-20-16-6-4-3-5-14(16)7-8-15(18)13-9-11-17(19,21-2)12-10-13/h3-11,19H,12H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 67778956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).