(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

C18H18O4 — CID 67777793

IUPAC(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(O)cc2)c(C)c(OC)c1
InChIInChI=1S/C18H18O4/c1-12-14(10-16(21-2)11-18(12)22-3)6-9-17(20)13-4-7-15(19)8-5-13/h4-11,19H,1-3H3/b9-6+
InChIKeyCCIXBABDNXPKNQ-RMKNXTFCSA-N
MW298.34 g/mol
LogP3.61
Rot. Bonds5

About (E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 67777793) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID67777793
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(O)cc2)c(C)c(OC)c1
InChIInChI=1S/C18H18O4/c1-12-14(10-16(21-2)11-18(12)22-3)6-9-17(20)13-4-7-15(19)8-5-13/h4-11,19H,1-3H3/b9-6+
InChIKeyCCIXBABDNXPKNQ-RMKNXTFCSA-N
XLogP3.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54442956
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778408
3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 137379036
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6048491
3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54089027
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(E)-1-(3-methoxyphenyl)-3-(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 70016951
3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54426492
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 67777793) is (E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(O)cc2)c(C)c(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is CCIXBABDNXPKNQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-14(10-16(21-2)11-18(12)22-3)6-9-17(20)13-4-7-15(19)8-5-13/h4-11,19H,1-3H3/b9-6+.
What are the key properties of (E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 67777793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).