ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate

C19H22O3 — CID 7100431

IUPACethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccc([C@H](C)CC)cc2)c1
InChIInChI=1S/C19H22O3/c1-4-14(3)15-9-11-17(12-10-15)22-18-8-6-7-16(13-18)19(20)21-5-2/h6-14H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyJKKFNVRYWVSBBF-CQSZACIVSA-N
MW298.38 g/mol
LogP5.17
Rot. Bonds6

About ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate

ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate (PubChem CID 7100431) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
PubChem CID7100431
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Nameethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccc([C@H](C)CC)cc2)c1
InChIInChI=1S/C19H22O3/c1-4-14(3)15-9-11-17(12-10-15)22-18-8-6-7-16(13-18)19(20)21-5-2/h6-14H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyJKKFNVRYWVSBBF-CQSZACIVSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
1-[3-(4-butan-2-ylphenoxy)phenyl]ethanamine
CID 107665344
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
1-butan-2-yl-4-(3-chlorophenoxy)benzene
CID 90872043
diethyl benzene-1,3-dicarboxylate
CID 12491
3-(4-butan-2-ylphenoxy)benzaldehyde
CID 107665630
2-amino-5-(4-butan-2-ylphenoxy)benzoic acid
CID 107667442
CID 66714636
CID 66714636
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
(4-butan-2-ylphenyl) 3-(dimethylamino)benzoate
CID 89343363
[4-(4-butan-2-ylphenoxy)phenyl]methanamine
CID 107663619

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate?
The IUPAC name of ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate (CID 7100431) is ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate.
What is the SMILES notation for ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate?
The canonical SMILES for ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate is CCOC(=O)c1cccc(Oc2ccc([C@H](C)CC)cc2)c1.
What is the InChIKey of ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate?
The InChIKey is JKKFNVRYWVSBBF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-14(3)15-9-11-17(12-10-15)22-18-8-6-7-16(13-18)19(20)21-5-2/h6-14H,4-5H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate?
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate has a molecular weight of 298.38 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate is sourced from PubChem (CID 7100431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).