methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate

C20H20O3 — CID 118619326

IUPACmethyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OC)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H20O3/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/h4-6,8-13,18H,14-15H2,1-2H3/t18-/m0/s1
InChIKeyXCMMOKJVQGJXAG-SFHVURJKSA-N
MW308.38 g/mol
LogP3.94
Rot. Bonds6

About methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate

methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate (PubChem CID 118619326) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
PubChem CID118619326
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Namemethyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OC)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H20O3/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/h4-6,8-13,18H,14-15H2,1-2H3/t18-/m0/s1
InChIKeyXCMMOKJVQGJXAG-SFHVURJKSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239
methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
CID 138740484
methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride
CID 122511139
3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide
CID 143106368

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate?
The IUPAC name of methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate (CID 118619326) is methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate.
What is the SMILES notation for methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate?
The canonical SMILES for methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate is CC#C[C@@H](CC(=O)OC)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate?
The InChIKey is XCMMOKJVQGJXAG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20O3/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/h4-6,8-13,18H,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate?
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate has a molecular weight of 308.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate is sourced from PubChem (CID 118619326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).