(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C22H22O6 — CID 161158974

IUPAC(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(C(C)C)cc2)cc1OC(C)=O
InChIInChI=1S/C22H22O6/c1-14(2)18-7-9-19(10-8-18)28-22(25)12-6-17-5-11-20(26-15(3)23)21(13-17)27-16(4)24/h5-14H,1-4H3/b12-6+
InChIKeyUPRFEZMHRSYLLB-WUXMJOGZSA-N
MW382.41 g/mol
LogP4.28
Rot. Bonds6

About (4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 161158974) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID161158974
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(C(C)C)cc2)cc1OC(C)=O
InChIInChI=1S/C22H22O6/c1-14(2)18-7-9-19(10-8-18)28-22(25)12-6-17-5-11-20(26-15(3)23)21(13-17)27-16(4)24/h5-14H,1-4H3/b12-6+
InChIKeyUPRFEZMHRSYLLB-WUXMJOGZSA-N
XLogP4.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386
[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 118056185
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 175969172
9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 142723711
[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16551418
5,6,7,8-tetrahydronaphthalen-2-yl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110493699
[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16551636

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of (4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 161158974) is (4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for (4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(C(C)C)cc2)cc1OC(C)=O.
What is the InChIKey of (4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is UPRFEZMHRSYLLB-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H22O6/c1-14(2)18-7-9-19(10-8-18)28-22(25)12-6-17-5-11-20(26-15(3)23)21(13-17)27-16(4)24/h5-14H,1-4H3/b12-6+.
What are the key properties of (4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 382.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 161158974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).