[(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate

C28H30O4 — CID 102113893

IUPAC[(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate
SMILESC=CCC[C@@H](OC(=O)CCc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C28H30O4/c1-3-4-10-27(24-14-18-25(30-2)19-15-24)32-28(29)20-13-22-11-16-26(17-12-22)31-21-23-8-6-5-7-9-23/h3,5-9,11-12,14-19,27H,1,4,10,13,20-21H2,2H3/t27-/m1/s1
InChIKeyGTZXCAWXRYTTIO-HHHXNRCGSA-N
MW430.54 g/mol
LogP6.46
Rot. Bonds12

About [(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate

[(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 102113893) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate
PubChem CID102113893
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name[(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate
SMILESC=CCC[C@@H](OC(=O)CCc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C28H30O4/c1-3-4-10-27(24-14-18-25(30-2)19-15-24)32-28(29)20-13-22-11-16-26(17-12-22)31-21-23-8-6-5-7-9-23/h3,5-9,11-12,14-19,27H,1,4,10,13,20-21H2,2H3/t27-/m1/s1
InChIKeyGTZXCAWXRYTTIO-HHHXNRCGSA-N
XLogP6.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(1S)-1-(4-phenylmethoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171230797
1-(4-phenylmethoxyphenyl)ethyl pentanoate
CID 67493531
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
1-(3-methylbut-3-enyl)-4-phenylmethoxybenzene
CID 146002662
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of [(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate (CID 102113893) is [(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for [(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for [(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate is C=CCC[C@@H](OC(=O)CCc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is GTZXCAWXRYTTIO-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30O4/c1-3-4-10-27(24-14-18-25(30-2)19-15-24)32-28(29)20-13-22-11-16-26(17-12-22)31-21-23-8-6-5-7-9-23/h3,5-9,11-12,14-19,27H,1,4,10,13,20-21H2,2H3/t27-/m1/s1.
What are the key properties of [(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate?
[(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 430.54 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-methoxyphenyl)pent-4-enyl] 3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 102113893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).