[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate

C20H18O4 — CID 70209671

IUPAC[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1(OC(=O)C=C)C=CC(C=Cc2ccccc2)=CC1
InChIInChI=1S/C20H18O4/c1-3-18(21)23-20(24-19(22)4-2)14-12-17(13-15-20)11-10-16-8-6-5-7-9-16/h3-14H,1-2,15H2
InChIKeyIJPIIGZZYMQGNJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.74
Rot. Bonds6

About [4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate

[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate (PubChem CID 70209671) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is [4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
PubChem CID70209671
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1(OC(=O)C=C)C=CC(C=Cc2ccccc2)=CC1
InChIInChI=1S/C20H18O4/c1-3-18(21)23-20(24-19(22)4-2)14-12-17(13-15-20)11-10-16-8-6-5-7-9-16/h3-14H,1-2,15H2
InChIKeyIJPIIGZZYMQGNJ-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-ol
CID 70055728
1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70447229
5,5-dichloro-2-(2-phenylethenyl)cyclohexa-1,3-diene
CID 152771326
trihydroxy-[4-(2-phenylethenyl)-1-trihydroxysilylcyclohexa-2,4-dien-1-yl]silane
CID 70014607
2,5,5-tris(2-phenylethenyl)cyclohexa-1,3-diene
CID 154438917
1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine
CID 57353442
1-N',1-N'-dimethyl-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-diamine
CID 174761842
[1-nitro-4-(3-phenylprop-2-enoyl)cyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 139729428
calcium;hydride;2-phenylethenyl prop-2-enoate
CID 174470011
2-phenylethenyl prop-2-enoate;silyloxysilane
CID 173165185
N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine
CID 87199171

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate?
The IUPAC name of [4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate (CID 70209671) is [4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate?
The canonical SMILES for [4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate is C=CC(=O)OC1(OC(=O)C=C)C=CC(C=Cc2ccccc2)=CC1.
What is the InChIKey of [4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate?
The InChIKey is IJPIIGZZYMQGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-3-18(21)23-20(24-19(22)4-2)14-12-17(13-15-20)11-10-16-8-6-5-7-9-16/h3-14H,1-2,15H2.
What are the key properties of [4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate?
[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate has a molecular weight of 322.36 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 70209671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).