ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate

C27H30ClNO5 — CID 58753823

IUPACethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate
SMILESCCOC(=O)CCc1ncc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)cc1C
InChIInChI=1S/C27H30ClNO5/c1-4-31-27(30)13-11-24-19(2)16-23(18-29-24)32-15-14-20(3)33-25-12-10-21(28)17-26(25)34-22-8-6-5-7-9-22/h5-10,12,16-18,20H,4,11,13-15H2,1-3H3/t20-/m1/s1
InChIKeyWFQNZGNWNPVPOK-HXUWFJFHSA-N
MW483.99 g/mol
LogP6.57
Rot. Bonds12

About ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate

ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate (PubChem CID 58753823) has the molecular formula C27H30ClNO5 and a molecular weight of 483.99 g/mol. Its IUPAC name is ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate
PubChem CID58753823
Molecular FormulaC27H30ClNO5
Molecular Weight483.99 g/mol
Exact Mass483.18
IUPAC Nameethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate
SMILESCCOC(=O)CCc1ncc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)cc1C
InChIInChI=1S/C27H30ClNO5/c1-4-31-27(30)13-11-24-19(2)16-23(18-29-24)32-15-14-20(3)33-25-12-10-21(28)17-26(25)34-22-8-6-5-7-9-22/h5-10,12,16-18,20H,4,11,13-15H2,1-3H3/t20-/m1/s1
InChIKeyWFQNZGNWNPVPOK-HXUWFJFHSA-N
XLogP6.57
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.99
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate with MolForge

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Related Compounds

3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753906
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
2-(4-chloro-2-phenoxyphenoxy)propanoyl chloride
CID 154426140
ethyl 3-[2-ethyl-4-[(3R)-3-[2-phenyl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoate
CID 58753848
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
CID 58753990
3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
CID 58753663
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate
CID 58753691
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate (CID 58753823) is ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate is CCOC(=O)CCc1ncc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)cc1C.
What is the InChIKey of ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate?
The InChIKey is WFQNZGNWNPVPOK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30ClNO5/c1-4-31-27(30)13-11-24-19(2)16-23(18-29-24)32-15-14-20(3)33-25-12-10-21(28)17-26(25)34-22-8-6-5-7-9-22/h5-10,12,16-18,20H,4,11,13-15H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate?
ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate has a molecular weight of 483.99 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(3R)-3-(4-chloro-2-phenoxyphenoxy)butoxy]-3-methyl-2-pyridinyl]propanoate is sourced from PubChem (CID 58753823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).