3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C28H34Cl2N2O4 — CID 69416458

IUPAC3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C2CCN(CC(O)C3(O)CCN(C(=O)C=Cc4cccc(Cl)c4Cl)CC3)CC2)cc1
InChIInChI=1S/C28H34Cl2N2O4/c1-36-23-8-5-20(6-9-23)21-11-15-31(16-12-21)19-25(33)28(35)13-17-32(18-14-28)26(34)10-7-22-3-2-4-24(29)27(22)30/h2-10,21,25,33,35H,11-19H2,1H3
InChIKeyMZWXHINRYYXNSY-UHFFFAOYSA-N
MW533.50 g/mol
LogP4.61
Rot. Bonds7

About 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 69416458) has the molecular formula C28H34Cl2N2O4 and a molecular weight of 533.50 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID69416458
Molecular FormulaC28H34Cl2N2O4
Molecular Weight533.50 g/mol
Exact Mass532.19
IUPAC Name3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C2CCN(CC(O)C3(O)CCN(C(=O)C=Cc4cccc(Cl)c4Cl)CC3)CC2)cc1
InChIInChI=1S/C28H34Cl2N2O4/c1-36-23-8-5-20(6-9-23)21-11-15-31(16-12-21)19-25(33)28(35)13-17-32(18-14-28)26(34)10-7-22-3-2-4-24(29)27(22)30/h2-10,21,25,33,35H,11-19H2,1H3
InChIKeyMZWXHINRYYXNSY-UHFFFAOYSA-N
XLogP4.61
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 69416458) is 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is COc1ccc(C2CCN(CC(O)C3(O)CCN(C(=O)C=Cc4cccc(Cl)c4Cl)CC3)CC2)cc1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MZWXHINRYYXNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O4/c1-36-23-8-5-20(6-9-23)21-11-15-31(16-12-21)19-25(33)28(35)13-17-32(18-14-28)26(34)10-7-22-3-2-4-24(29)27(22)30/h2-10,21,25,33,35H,11-19H2,1H3.
What are the key properties of 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 533.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 69416458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).