4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide

About 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide

4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 46373724) has the molecular formula C35H32Cl2N4O3 and a molecular weight of 627.57 g/mol. Its IUPAC name is 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name	4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide
PubChem CID	46373724
Molecular Formula	C35H32Cl2N4O3
Molecular Weight	627.57 g/mol
Exact Mass	626.19
IUPAC Name	4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide
SMILES	O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1
InChI	InChI=1S/C35H32Cl2N4O3/c36-28-14-10-26(11-15-28)24-41-31-6-1-2-7-32(31)44-33(35(41)43)22-25-8-12-27(13-9-25)34(42)38-16-17-39-18-20-40(21-19-39)30-5-3-4-29(37)23-30/h1-15,22-23H,16-21,24H2,(H,38,42)/b33-22-
InChIKey	SJLXVMYITCDKAS-NVMPUMLXSA-N
XLogP	6.51
TPSA	65.12 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.57
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide (CID 46373724) is 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide is O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1.

What is the InChIKey of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is SJLXVMYITCDKAS-NVMPUMLXSA-N. The full InChI is InChI=1S/C35H32Cl2N4O3/c36-28-14-10-26(11-15-28)24-41-31-6-1-2-7-32(31)44-33(35(41)43)22-25-8-12-27(13-9-25)34(42)38-16-17-39-18-20-40(21-19-39)30-5-3-4-29(37)23-30/h1-15,22-23H,16-21,24H2,(H,38,42)/b33-22-.

What are the key properties of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide?

4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 627.57 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 46373724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).