[4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate

C22H18O5 — CID 143452408

IUPAC[4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate
SMILESC=CC(=O)OC1C=CC(c2ccc(OC(=O)c3ccc(O)cc3)cc2)=CC1
InChIInChI=1S/C22H18O5/c1-2-21(24)26-19-11-5-15(6-12-19)16-7-13-20(14-8-16)27-22(25)17-3-9-18(23)10-4-17/h2-11,13-14,19,23H,1,12H2
InChIKeyAIEZYIPSRMVTFE-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.05
Rot. Bonds5

About [4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate

[4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate (PubChem CID 143452408) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is [4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate
PubChem CID143452408
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name[4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate
SMILESC=CC(=O)OC1C=CC(c2ccc(OC(=O)c3ccc(O)cc3)cc2)=CC1
InChIInChI=1S/C22H18O5/c1-2-21(24)26-19-11-5-15(6-12-19)16-7-13-20(14-8-16)27-22(25)17-3-9-18(23)10-4-17/h2-11,13-14,19,23H,1,12H2
InChIKeyAIEZYIPSRMVTFE-UHFFFAOYSA-N
XLogP4.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[(4-phenylphenyl)-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]cyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 134550742
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
CID 121312948
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 167268752

Frequently Asked Questions

What is the IUPAC name of [4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate?
The IUPAC name of [4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate (CID 143452408) is [4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate.
What is the SMILES notation for [4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate?
The canonical SMILES for [4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate is C=CC(=O)OC1C=CC(c2ccc(OC(=O)c3ccc(O)cc3)cc2)=CC1.
What is the InChIKey of [4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate?
The InChIKey is AIEZYIPSRMVTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-2-21(24)26-19-11-5-15(6-12-19)16-7-13-20(14-8-16)27-22(25)17-3-9-18(23)10-4-17/h2-11,13-14,19,23H,1,12H2.
What are the key properties of [4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate?
[4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate has a molecular weight of 362.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-prop-2-enoyloxycyclohexa-1,5-dien-1-yl)phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 143452408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).