2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid

C27H32Cl2N2O5 — CID 12854033

IUPAC2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)c2cc(CN3CCCCC3)c(O)c(CN3CCCCC3)c2)c(Cl)c1Cl
InChIInChI=1S/C27H32Cl2N2O5/c28-24-21(7-8-22(25(24)29)36-17-23(32)33)27(35)18-13-19(15-30-9-3-1-4-10-30)26(34)20(14-18)16-31-11-5-2-6-12-31/h7-8,13-14,34H,1-6,9-12,15-17H2,(H,32,33)
InChIKeyHUAZHOXRAOAYHY-UHFFFAOYSA-N
MW535.47 g/mol
LogP5.37
Rot. Bonds9

About 2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid

2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid (PubChem CID 12854033) has the molecular formula C27H32Cl2N2O5 and a molecular weight of 535.47 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid
PubChem CID12854033
Molecular FormulaC27H32Cl2N2O5
Molecular Weight535.47 g/mol
Exact Mass534.17
IUPAC Name2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)c2cc(CN3CCCCC3)c(O)c(CN3CCCCC3)c2)c(Cl)c1Cl
InChIInChI=1S/C27H32Cl2N2O5/c28-24-21(7-8-22(25(24)29)36-17-23(32)33)27(35)18-13-19(15-30-9-3-1-4-10-30)26(34)20(14-18)16-31-11-5-2-6-12-31/h7-8,13-14,34H,1-6,9-12,15-17H2,(H,32,33)
InChIKeyHUAZHOXRAOAYHY-UHFFFAOYSA-N
XLogP5.37
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dichloro-4-hydroxyphenoxy)acetic acid
CID 14496899
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873
2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69351894
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid
CID 70453603
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate
CID 12854005
bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 57236214
5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220861
4-phenylmethoxy-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417334

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid (CID 12854033) is 2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(=O)c2cc(CN3CCCCC3)c(O)c(CN3CCCCC3)c2)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid?
The InChIKey is HUAZHOXRAOAYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O5/c28-24-21(7-8-22(25(24)29)36-17-23(32)33)27(35)18-13-19(15-30-9-3-1-4-10-30)26(34)20(14-18)16-31-11-5-2-6-12-31/h7-8,13-14,34H,1-6,9-12,15-17H2,(H,32,33).
What are the key properties of 2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid?
2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid has a molecular weight of 535.47 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid is sourced from PubChem (CID 12854033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).