ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate

C23H26O4 — CID 140699239

IUPACethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc([C@H](C)O)cc2)cc1
InChIInChI=1S/C23H26O4/c1-4-6-21(15-23(25)26-5-2)20-11-13-22(14-12-20)27-16-18-7-9-19(10-8-18)17(3)24/h7-14,17,21,24H,5,15-16H2,1-3H3/t17-,21-/m0/s1
InChIKeyPQHVRTCVIOUMQJ-UWJYYQICSA-N
MW366.46 g/mol
LogP4.38
Rot. Bonds8

About ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate

ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate (PubChem CID 140699239) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
PubChem CID140699239
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Nameethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc([C@H](C)O)cc2)cc1
InChIInChI=1S/C23H26O4/c1-4-6-21(15-23(25)26-5-2)20-11-13-22(14-12-20)27-16-18-7-9-19(10-8-18)17(3)24/h7-14,17,21,24H,5,15-16H2,1-3H3/t17-,21-/m0/s1
InChIKeyPQHVRTCVIOUMQJ-UWJYYQICSA-N
XLogP4.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 131747139
ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
CID 136992561
3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide
CID 143106368
ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate
CID 118225170
ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
CID 118225179
ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate
CID 131747164
ethyl 3-[4-[[4-(1-fluoroethyl)phenyl]methoxy]phenyl]propanoate
CID 130351126

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate (CID 140699239) is ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc([C@H](C)O)cc2)cc1.
What is the InChIKey of ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is PQHVRTCVIOUMQJ-UWJYYQICSA-N. The full InChI is InChI=1S/C23H26O4/c1-4-6-21(15-23(25)26-5-2)20-11-13-22(14-12-20)27-16-18-7-9-19(10-8-18)17(3)24/h7-14,17,21,24H,5,15-16H2,1-3H3/t17-,21-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate?
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 366.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 140699239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).