[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane

C27H34O4 — CID 145491393

IUPAC[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
SMILESC=CCc1cc(C(C)(C)c2ccc(OC(C)=O)c(CC=C)c2)ccc1OC(C)=O.CC
InChIInChI=1S/C25H28O4.C2H6/c1-7-9-19-15-21(11-13-23(19)28-17(3)26)25(5,6)22-12-14-24(29-18(4)27)20(16-22)10-8-2;1-2/h7-8,11-16H,1-2,9-10H2,3-6H3;1-2H3
InChIKeyDSNFDZOHFUHBDU-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.35
Rot. Bonds8

About [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane

[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane (PubChem CID 145491393) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane.

Molecular Properties

Compound Name[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
PubChem CID145491393
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
SMILESC=CCc1cc(C(C)(C)c2ccc(OC(C)=O)c(CC=C)c2)ccc1OC(C)=O.CC
InChIInChI=1S/C25H28O4.C2H6/c1-7-9-19-15-21(11-13-23(19)28-17(3)26)25(5,6)22-12-14-24(29-18(4)27)20(16-22)10-8-2;1-2/h7-8,11-16H,1-2,9-10H2,3-6H3;1-2H3
InChIKeyDSNFDZOHFUHBDU-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 19042683
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
4-[2-(4-carboxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzoic acid
CID 139984801
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
1-O-methyl 3-O-[4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
CID 22898031
[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
CID 102067968
1-(2-methoxyethoxy)-4-[2-(4-methyl-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 144907753
1-O-[4-[2-[4-(2-methylbutan-2-yl)-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate
CID 89190501
[4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate
CID 176753434
[4-[2-[4-acetyloxy-3-(2,3-dihydroxypropyl)phenyl]propan-2-yl]-2-(2,3-dihydroxypropyl)phenyl] acetate;[4-[2-[4-acetyloxy-3-(3-hydroxy-2-methoxypropyl)phenyl]propan-2-yl]-2-(3-hydroxy-2-methoxypropyl)phenyl] acetate;[4-[2-[4-acetyloxy-3-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-2-(oxiran-2-ylmethyl)phenyl] acetate;[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;benzene;tetrakis([4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate);methyl acetate
CID 159037276
[4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate
CID 161475917

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane?
The IUPAC name of [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane (CID 145491393) is [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane.
What is the SMILES notation for [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane?
The canonical SMILES for [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane is C=CCc1cc(C(C)(C)c2ccc(OC(C)=O)c(CC=C)c2)ccc1OC(C)=O.CC.
What is the InChIKey of [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane?
The InChIKey is DSNFDZOHFUHBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4.C2H6/c1-7-9-19-15-21(11-13-23(19)28-17(3)26)25(5,6)22-12-14-24(29-18(4)27)20(16-22)10-8-2;1-2/h7-8,11-16H,1-2,9-10H2,3-6H3;1-2H3.
What are the key properties of [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane?
[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane has a molecular weight of 422.57 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane is sourced from PubChem (CID 145491393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).