[(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate

C21H22O3 — CID 102405004

IUPAC[(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate
SMILESC=C(/C=C/c1ccc(Oc2ccccc2)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C21H22O3/c1-16(23-20(22)21(2,3)4)10-11-17-12-14-19(15-13-17)24-18-8-6-5-7-9-18/h5-15H,1H2,2-4H3/b11-10+
InChIKeyYOXXJLAMMIRZHC-ZHACJKMWSA-N
MW322.40 g/mol
LogP5.60
Rot. Bonds5

About [(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate

[(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate (PubChem CID 102405004) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate
PubChem CID102405004
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name[(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate
SMILESC=C(/C=C/c1ccc(Oc2ccccc2)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C21H22O3/c1-16(23-20(22)21(2,3)4)10-11-17-12-14-19(15-13-17)24-18-8-6-5-7-9-18/h5-15H,1H2,2-4H3/b11-10+
InChIKeyYOXXJLAMMIRZHC-ZHACJKMWSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenoxyphenyl)prop-2-enoyl chloride
CID 142711517
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid
CID 174998337
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
(E)-3-(4-methylphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 898659
[(1Z)-3-methoxybuta-1,3-dienyl]benzene
CID 24972289
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537

Frequently Asked Questions

What is the IUPAC name of [(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate (CID 102405004) is [(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate is C=C(/C=C/c1ccc(Oc2ccccc2)cc1)OC(=O)C(C)(C)C.
What is the InChIKey of [(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate?
The InChIKey is YOXXJLAMMIRZHC-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22O3/c1-16(23-20(22)21(2,3)4)10-11-17-12-14-19(15-13-17)24-18-8-6-5-7-9-18/h5-15H,1H2,2-4H3/b11-10+.
What are the key properties of [(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate?
[(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate has a molecular weight of 322.40 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-(4-phenoxyphenyl)buta-1,3-dien-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102405004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).