methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate

C24H25BrClNO4 — CID 162624724

IUPACmethyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C24H25BrClNO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-20(26)8-6-17)9-11-27(12-10-24)16-18-3-2-4-19(25)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
InChIKeyJHRSHKBIJLKHAY-STZFKDTASA-N
MW506.82 g/mol
LogP5.11
Rot. Bonds7

About methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate

methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 162624724) has the molecular formula C24H25BrClNO4 and a molecular weight of 506.82 g/mol. Its IUPAC name is methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
PubChem CID162624724
Molecular FormulaC24H25BrClNO4
Molecular Weight506.82 g/mol
Exact Mass505.07
IUPAC Namemethyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C24H25BrClNO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-20(26)8-6-17)9-11-27(12-10-24)16-18-3-2-4-19(25)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
InChIKeyJHRSHKBIJLKHAY-STZFKDTASA-N
XLogP5.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (CID 162624724) is methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is JHRSHKBIJLKHAY-STZFKDTASA-N. The full InChI is InChI=1S/C24H25BrClNO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-20(26)8-6-17)9-11-27(12-10-24)16-18-3-2-4-19(25)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-.
What are the key properties of methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 506.82 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 162624724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).