2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid

C26H32ClNO7 — CID 18784154

IUPAC2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
SMILESCCOC(=O)COc1cc(C2CCCC(NCC(O)c3cccc(Cl)c3)C2)ccc1OCC(=O)O
InChIInChI=1S/C26H32ClNO7/c1-2-33-26(32)16-35-24-13-18(9-10-23(24)34-15-25(30)31)17-5-4-8-21(12-17)28-14-22(29)19-6-3-7-20(27)11-19/h3,6-7,9-11,13,17,21-22,28-29H,2,4-5,8,12,14-16H2,1H3,(H,30,31)
InChIKeyXCCOUZOEGMOASB-UHFFFAOYSA-N
MW506.00 g/mol
LogP4.09
Rot. Bonds12

About 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid

2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid (PubChem CID 18784154) has the molecular formula C26H32ClNO7 and a molecular weight of 506.00 g/mol. Its IUPAC name is 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
PubChem CID18784154
Molecular FormulaC26H32ClNO7
Molecular Weight506.00 g/mol
Exact Mass505.19
IUPAC Name2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
SMILESCCOC(=O)COc1cc(C2CCCC(NCC(O)c3cccc(Cl)c3)C2)ccc1OCC(=O)O
InChIInChI=1S/C26H32ClNO7/c1-2-33-26(32)16-35-24-13-18(9-10-23(24)34-15-25(30)31)17-5-4-8-21(12-17)28-14-22(29)19-6-3-7-20(27)11-19/h3,6-7,9-11,13,17,21-22,28-29H,2,4-5,8,12,14-16H2,1H3,(H,30,31)
InChIKeyXCCOUZOEGMOASB-UHFFFAOYSA-N
XLogP4.09
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate
CID 18784162
ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 77336353
ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
CID 67685575
ethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrate;hydrochloride
CID 140564576
2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 69135433
2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
CID 69135432
2-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenol
CID 54070827
2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 18784189
ethyl 2-[3-[(1R,3R)-3-[[(1R)-1-phenylethyl]amino]cyclohexyl]phenoxy]acetate
CID 139893090
2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid
CID 18784166
2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
CID 69028181
ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67685970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid (CID 18784154) is 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid is CCOC(=O)COc1cc(C2CCCC(NCC(O)c3cccc(Cl)c3)C2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid?
The InChIKey is XCCOUZOEGMOASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO7/c1-2-33-26(32)16-35-24-13-18(9-10-23(24)34-15-25(30)31)17-5-4-8-21(12-17)28-14-22(29)19-6-3-7-20(27)11-19/h3,6-7,9-11,13,17,21-22,28-29H,2,4-5,8,12,14-16H2,1H3,(H,30,31).
What are the key properties of 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid?
2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid has a molecular weight of 506.00 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid is sourced from PubChem (CID 18784154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).