[4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate

C28H28O7 — CID 175929555

IUPAC[4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate
SMILESCC(=O)c1cc(C=CC(=O)OC2COCC2OC(=O)/C=C/c2ccc(C)c(C(C)=O)c2)ccc1C
InChIInChI=1S/C28H28O7/c1-17-5-7-21(13-23(17)19(3)29)9-11-27(31)34-25-15-33-16-26(25)35-28(32)12-10-22-8-6-18(2)24(14-22)20(4)30/h5-14,25-26H,15-16H2,1-4H3/b11-9+,12-10?
InChIKeyRNZJHEHQZYDYNA-IQYMAPIOSA-N
MW476.53 g/mol
LogP4.29
Rot. Bonds8

About [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate

[4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate (PubChem CID 175929555) has the molecular formula C28H28O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate
PubChem CID175929555
Molecular FormulaC28H28O7
Molecular Weight476.53 g/mol
Exact Mass476.18
IUPAC Name[4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate
SMILESCC(=O)c1cc(C=CC(=O)OC2COCC2OC(=O)/C=C/c2ccc(C)c(C(C)=O)c2)ccc1C
InChIInChI=1S/C28H28O7/c1-17-5-7-21(13-23(17)19(3)29)9-11-27(31)34-25-15-33-16-26(25)35-28(32)12-10-22-8-6-18(2)24(14-22)20(4)30/h5-14,25-26H,15-16H2,1-4H3/b11-9+,12-10?
InChIKeyRNZJHEHQZYDYNA-IQYMAPIOSA-N
XLogP4.29
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6476076
[(3R,3aR,6R,6aR)-6-[3-(4-methylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methylphenyl)prop-2-enoate
CID 59076001
[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174114735
1-(5-ethenyl-2-methylphenyl)ethanone
CID 143958265
[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174261069
[6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 76745950
[(3S,4R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-oxooxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6476075
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate
CID 90684862
[(3aR,6S,6aS)-6-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 58234126
[(3aR,6S,6aS)-6-[(E)-3-(4-methylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-3-(4-methylphenyl)prop-2-enoate
CID 59642234
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 106673590

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate (CID 175929555) is [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate is CC(=O)c1cc(C=CC(=O)OC2COCC2OC(=O)/C=C/c2ccc(C)c(C(C)=O)c2)ccc1C.
What is the InChIKey of [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate?
The InChIKey is RNZJHEHQZYDYNA-IQYMAPIOSA-N. The full InChI is InChI=1S/C28H28O7/c1-17-5-7-21(13-23(17)19(3)29)9-11-27(31)34-25-15-33-16-26(25)35-28(32)12-10-22-8-6-18(2)24(14-22)20(4)30/h5-14,25-26H,15-16H2,1-4H3/b11-9+,12-10?.
What are the key properties of [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate?
[4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate has a molecular weight of 476.53 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3-acetyl-4-methylphenyl)prop-2-enoyl]oxyoxolan-3-yl] 3-(3-acetyl-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 175929555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).