1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate

C20H14O5 — CID 21130962

IUPAC1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate
SMILESC=C=C=C=C=C=C(OC(=O)C=C)Oc1ccc(C(O)=CC(C)=O)cc1
InChIInChI=1S/C20H14O5/c1-4-6-7-8-9-20(25-19(23)5-2)24-17-12-10-16(11-13-17)18(22)14-15(3)21/h5,10-14,22H,1-2H2,3H3
InChIKeyBRHSEHOZHNTWAE-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.53
Rot. Bonds6

About 1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate

1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate (PubChem CID 21130962) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate.

Molecular Properties

Compound Name1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate
PubChem CID21130962
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate
SMILESC=C=C=C=C=C=C(OC(=O)C=C)Oc1ccc(C(O)=CC(C)=O)cc1
InChIInChI=1S/C20H14O5/c1-4-6-7-8-9-20(25-19(23)5-2)24-17-12-10-16(11-13-17)18(22)14-15(3)21/h5,10-14,22H,1-2H2,3H3
InChIKeyBRHSEHOZHNTWAE-UHFFFAOYSA-N
XLogP3.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate
CID 72521598
(4-propanoylphenyl) prop-2-enoate
CID 86070287
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
(Z)-4-hydroxy-4-(4-phenylphenyl)but-3-en-2-one
CID 15800409
[4-(1-prop-2-enoyloxyethenoxy)phenyl] 4-methylbenzoate
CID 153069318
[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
CID 123613741
[4-(1-prop-2-enoyloxyhexa-1,2,3,4,5-pentaenyl)phenyl] 4-[[4-[6-(2-methylprop-2-enoyloxy)hexa-1,3,5-triynyl]phenoxy]methoxy]cyclohexane-1-carboxylate
CID 118423679
phenyl prop-2-enoate;triphenylene
CID 159225619
[4-(4-benzoylphenoxy)carbonyloxyphenyl] prop-2-enoate
CID 151151993
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate?
The IUPAC name of 1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate (CID 21130962) is 1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate.
What is the SMILES notation for 1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate?
The canonical SMILES for 1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate is C=C=C=C=C=C=C(OC(=O)C=C)Oc1ccc(C(O)=CC(C)=O)cc1.
What is the InChIKey of 1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate?
The InChIKey is BRHSEHOZHNTWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5/c1-4-6-7-8-9-20(25-19(23)5-2)24-17-12-10-16(11-13-17)18(22)14-15(3)21/h5,10-14,22H,1-2H2,3H3.
What are the key properties of 1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate?
1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate has a molecular weight of 334.33 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxy-3-oxobut-1-enyl)phenoxy]hepta-1,2,3,4,5,6-hexaenyl prop-2-enoate is sourced from PubChem (CID 21130962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).