(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

C21H22O5 — CID 10808037

IUPAC(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC3CCCCO3)cc2O)cc1
InChIInChI=1S/C21H22O5/c1-24-16-8-5-15(6-9-16)7-12-19(22)18-11-10-17(14-20(18)23)26-21-4-2-3-13-25-21/h5-12,14,21,23H,2-4,13H2,1H3/b12-7+
InChIKeySGEOUDQAKGYBOX-KPKJPENVSA-N
MW354.40 g/mol
LogP4.20
Rot. Bonds6

About (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 10808037) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID10808037
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC3CCCCO3)cc2O)cc1
InChIInChI=1S/C21H22O5/c1-24-16-8-5-15(6-9-16)7-12-19(22)18-11-10-17(14-20(18)23)26-21-4-2-3-13-25-21/h5-12,14,21,23H,2-4,13H2,1H3/b12-7+
InChIKeySGEOUDQAKGYBOX-KPKJPENVSA-N
XLogP4.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495
1-(2-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223486
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 11547723
1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one
CID 142670868
2-hydroxy-N-methoxy-N-methyl-4-(oxan-2-yloxy)benzamide
CID 129079902
2-hydroxy-4-(oxan-2-yloxy)benzoic acid
CID 129079966
(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 11070942
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 10894846
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
oxan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate
CID 77389680

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 10808037) is (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC3CCCCO3)cc2O)cc1.
What is the InChIKey of (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is SGEOUDQAKGYBOX-KPKJPENVSA-N. The full InChI is InChI=1S/C21H22O5/c1-24-16-8-5-15(6-9-16)7-12-19(22)18-11-10-17(14-20(18)23)26-21-4-2-3-13-25-21/h5-12,14,21,23H,2-4,13H2,1H3/b12-7+.
What are the key properties of (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10808037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).