(E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one

C16H16O5 — CID 91872178

IUPAC(E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2C(O)=CC(O)=CC2O)cc1
InChIInChI=1S/C16H16O5/c1-21-12-5-2-10(3-6-12)4-7-13(18)16-14(19)8-11(17)9-15(16)20/h2-9,14,16-17,19-20H,1H3/b7-4+
InChIKeyBVVLTBJMYJGSPQ-QPJJXVBHSA-N
MW288.30 g/mol
LogP2.15
Rot. Bonds4

About (E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one (PubChem CID 91872178) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one
PubChem CID91872178
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2C(O)=CC(O)=CC2O)cc1
InChIInChI=1S/C16H16O5/c1-21-12-5-2-10(3-6-12)4-7-13(18)16-14(19)8-11(17)9-15(16)20/h2-9,14,16-17,19-20H,1H3/b7-4+
InChIKeyBVVLTBJMYJGSPQ-QPJJXVBHSA-N
XLogP2.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
CID 123756612
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
CID 69129935
CID 69129935
CID 59090938
CID 59090938
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 915277
(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one (CID 91872178) is (E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)C2C(O)=CC(O)=CC2O)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The InChIKey is BVVLTBJMYJGSPQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H16O5/c1-21-12-5-2-10(3-6-12)4-7-13(18)16-14(19)8-11(17)9-15(16)20/h2-9,14,16-17,19-20H,1H3/b7-4+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one has a molecular weight of 288.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one is sourced from PubChem (CID 91872178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).