cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid

C36H45NO4 — CID 167491666

IUPACcyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid
SMILESC1CCC1.CC1CCC1C1CCC1Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CCO)c2)c1
InChIInChI=1S/C32H37NO4.C4H8/c1-21-9-10-28(21)29-11-12-30(29)33-27-17-23(20-37-31-8-3-2-6-25(31)19-32(35)36)16-26(18-27)24-7-4-5-22(15-24)13-14-34;1-2-4-3-1/h2-8,15-18,21,28-30,33-34H,9-14,19-20H2,1H3,(H,35,36);1-4H2
InChIKeyAIRAHSXDERTSPG-UHFFFAOYSA-N
MW555.76 g/mol
LogP7.89
Rot. Bonds11

About cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid

cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid (PubChem CID 167491666) has the molecular formula C36H45NO4 and a molecular weight of 555.76 g/mol. Its IUPAC name is cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Namecyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid
PubChem CID167491666
Molecular FormulaC36H45NO4
Molecular Weight555.76 g/mol
Exact Mass555.33
IUPAC Namecyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid
SMILESC1CCC1.CC1CCC1C1CCC1Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CCO)c2)c1
InChIInChI=1S/C32H37NO4.C4H8/c1-21-9-10-28(21)29-11-12-30(29)33-27-17-23(20-37-31-8-3-2-6-25(31)19-32(35)36)16-26(18-27)24-7-4-5-22(15-24)13-14-34;1-2-4-3-1/h2-8,15-18,21,28-30,33-34H,9-14,19-20H2,1H3,(H,35,36);1-4H2
InChIKeyAIRAHSXDERTSPG-UHFFFAOYSA-N
XLogP7.89
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 171558633
CID 171558633
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CID 144778131
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 172524455
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CID 153188936
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CID 121347699
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CID 121347404
2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid
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CID 139560010
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid
CID 144778130
2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852913
tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate
CID 161115463

Frequently Asked Questions

What is the IUPAC name of cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid (CID 167491666) is cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid is C1CCC1.CC1CCC1C1CCC1Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CCO)c2)c1.
What is the InChIKey of cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid?
The InChIKey is AIRAHSXDERTSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4.C4H8/c1-21-9-10-28(21)29-11-12-30(29)33-27-17-23(20-37-31-8-3-2-6-25(31)19-32(35)36)16-26(18-27)24-7-4-5-22(15-24)13-14-34;1-2-4-3-1/h2-8,15-18,21,28-30,33-34H,9-14,19-20H2,1H3,(H,35,36);1-4H2.
What are the key properties of cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid?
cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid has a molecular weight of 555.76 g/mol, XLogP of 7.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 167491666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).