4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one

C29H28Cl2N2O2 — CID 44527434

IUPAC4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1C/C=C(\CN1CCC(c2ccccc2)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H28Cl2N2O2/c30-25-16-24(17-26(31)18-25)23(12-15-33-27-8-4-5-9-28(27)35-20-29(33)34)19-32-13-10-22(11-14-32)21-6-2-1-3-7-21/h1-9,12,16-18,22H,10-11,13-15,19-20H2/b23-12+
InChIKeyZABJSMPRCYSMKL-FSJBWODESA-N
MW507.46 g/mol
LogP6.68
Rot. Bonds6

About 4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one

4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one (PubChem CID 44527434) has the molecular formula C29H28Cl2N2O2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one
PubChem CID44527434
Molecular FormulaC29H28Cl2N2O2
Molecular Weight507.46 g/mol
Exact Mass506.15
IUPAC Name4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1C/C=C(\CN1CCC(c2ccccc2)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H28Cl2N2O2/c30-25-16-24(17-26(31)18-25)23(12-15-33-27-8-4-5-9-28(27)35-20-29(33)34)19-32-13-10-22(11-14-32)21-6-2-1-3-7-21/h1-9,12,16-18,22H,10-11,13-15,19-20H2/b23-12+
InChIKeyZABJSMPRCYSMKL-FSJBWODESA-N
XLogP6.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one (CID 44527434) is 4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1C/C=C(\CN1CCC(c2ccccc2)CC1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one?
The InChIKey is ZABJSMPRCYSMKL-FSJBWODESA-N. The full InChI is InChI=1S/C29H28Cl2N2O2/c30-25-16-24(17-26(31)18-25)23(12-15-33-27-8-4-5-9-28(27)35-20-29(33)34)19-32-13-10-22(11-14-32)21-6-2-1-3-7-21/h1-9,12,16-18,22H,10-11,13-15,19-20H2/b23-12+.
What are the key properties of 4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one?
4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one has a molecular weight of 507.46 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(3,5-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)but-2-enyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 44527434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).