[4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate

C21H22O7 — CID 90287732

IUPAC[4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(CCO)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C21H22O7/c1-14(23)27-21-18(25-2)12-16(13-19(21)26-3)6-9-20(24)28-17-7-4-15(5-8-17)10-11-22/h4-9,12-13,22H,10-11H2,1-3H3/b9-6+
InChIKeyGVOMIZDESOFNJQ-RMKNXTFCSA-N
MW386.40 g/mol
LogP2.78
Rot. Bonds8

About [4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate

[4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 90287732) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID90287732
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(CCO)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C21H22O7/c1-14(23)27-21-18(25-2)12-16(13-19(21)26-3)6-9-20(24)28-17-7-4-15(5-8-17)10-11-22/h4-9,12-13,22H,10-11H2,1-3H3/b9-6+
InChIKeyGVOMIZDESOFNJQ-RMKNXTFCSA-N
XLogP2.78
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 90287738
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
(4-propylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207775
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 123248209
[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 46834834
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
methyl (E)-3-(3,5-dimethoxy-4-propanoyloxyphenyl)prop-2-enoate
CID 25012454
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 90287732) is [4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(CCO)cc2)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is GVOMIZDESOFNJQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22O7/c1-14(23)27-21-18(25-2)12-16(13-19(21)26-3)6-9-20(24)28-17-7-4-15(5-8-17)10-11-22/h4-9,12-13,22H,10-11H2,1-3H3/b9-6+.
What are the key properties of [4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate?
[4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 386.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)phenyl] (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 90287732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).