methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate

C20H22O3 — CID 68734059

IUPACmethyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
SMILESCC=CC(CC(=O)OC)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22O3/c1-3-7-18(14-20(21)22-2)17-10-12-19(13-11-17)23-15-16-8-5-4-6-9-16/h3-13,18H,14-15H2,1-2H3
InChIKeyCICXXUQOZXKEBZ-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.49
Rot. Bonds7

About methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate

methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate (PubChem CID 68734059) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate.

Molecular Properties

Compound Namemethyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
PubChem CID68734059
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namemethyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
SMILESCC=CC(CC(=O)OC)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22O3/c1-3-7-18(14-20(21)22-2)17-10-12-19(13-11-17)23-15-16-8-5-4-6-9-16/h3-13,18H,14-15H2,1-2H3
InChIKeyCICXXUQOZXKEBZ-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340
methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469
ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate
CID 141479673
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 143068532
methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
CID 171372762
methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate
CID 90842010
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate
CID 88870261
(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 141479667
methyl (E)-3,5-diphenylpent-4-enoate
CID 15893254
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate?
The IUPAC name of methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate (CID 68734059) is methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate.
What is the SMILES notation for methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate?
The canonical SMILES for methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate is CC=CC(CC(=O)OC)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate?
The InChIKey is CICXXUQOZXKEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-3-7-18(14-20(21)22-2)17-10-12-19(13-11-17)23-15-16-8-5-4-6-9-16/h3-13,18H,14-15H2,1-2H3.
What are the key properties of methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate?
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate has a molecular weight of 310.39 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate is sourced from PubChem (CID 68734059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).