methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate

C23H28O3 — CID 70954099

IUPACmethyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(OC2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28O3/c1-17(16-23(24)25-2)18-8-12-21(13-9-18)26-22-14-10-20(11-15-22)19-6-4-3-5-7-19/h3-9,12-13,17,20,22H,10-11,14-16H2,1-2H3
InChIKeyUKAUTBDJBVIFCY-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.46
Rot. Bonds6

About methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate

methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate (PubChem CID 70954099) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate
PubChem CID70954099
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Namemethyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate
SMILESCOC(=O)CC(C)c1ccc(OC2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28O3/c1-17(16-23(24)25-2)18-8-12-21(13-9-18)26-22-14-10-20(11-15-22)19-6-4-3-5-7-19/h3-9,12-13,17,20,22H,10-11,14-16H2,1-2H3
InChIKeyUKAUTBDJBVIFCY-UHFFFAOYSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-cyclopentyloxyphenyl)-3-[[(3S)-3-phenylbutanoyl]amino]propanoate
CID 7320291
(4-cyclopropyloxyphenyl)-(4-cyclopropylphenyl)methanol
CID 114518662
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
(3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide
CID 157122584
(4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one
CID 146884141
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate
CID 55380553
(5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile
CID 159833159
3-(4-cyclopentyloxyphenyl)-3-(2-phenoxypropanoylamino)propanoic acid
CID 4917671
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695
(2R)-2-[(4-phenylcyclohexyl)methylamino]propanoic acid
CID 122038120

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate?
The IUPAC name of methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate (CID 70954099) is methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate.
What is the SMILES notation for methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate?
The canonical SMILES for methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate is COC(=O)CC(C)c1ccc(OC2CCC(c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate?
The InChIKey is UKAUTBDJBVIFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-17(16-23(24)25-2)18-8-12-21(13-9-18)26-22-14-10-20(11-15-22)19-6-4-3-5-7-19/h3-9,12-13,17,20,22H,10-11,14-16H2,1-2H3.
What are the key properties of methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate?
methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate has a molecular weight of 352.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate is sourced from PubChem (CID 70954099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).