(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid

C20H20O4 — CID 124504866

IUPAC(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@H](CC(=O)O)c1ccc(OCc2cccc(OC)c2)cc1
InChIInChI=1S/C20H20O4/c1-3-5-17(13-20(21)22)16-8-10-18(11-9-16)24-14-15-6-4-7-19(12-15)23-2/h4,6-12,17H,13-14H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyIBHBAEYSGFZPIC-QGZVFWFLSA-N
MW324.38 g/mol
LogP3.86
Rot. Bonds7

About (3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid

(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid (PubChem CID 124504866) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
PubChem CID124504866
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@H](CC(=O)O)c1ccc(OCc2cccc(OC)c2)cc1
InChIInChI=1S/C20H20O4/c1-3-5-17(13-20(21)22)16-8-10-18(11-9-16)24-14-15-6-4-7-19(12-15)23-2/h4,6-12,17H,13-14H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyIBHBAEYSGFZPIC-QGZVFWFLSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
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
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 158780540
(4S)-4-[4-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]methoxy]phenyl]hept-5-yn-2-one
CID 134501881
3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 123570252
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
(3S)-3-[4-[[3-[[pyridin-4-ylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134134433
(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid (CID 124504866) is (3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid is CC#C[C@H](CC(=O)O)c1ccc(OCc2cccc(OC)c2)cc1.
What is the InChIKey of (3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is IBHBAEYSGFZPIC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-5-17(13-20(21)22)16-8-10-18(11-9-16)24-14-15-6-4-7-19(12-15)23-2/h4,6-12,17H,13-14H2,1-2H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid?
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 124504866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).