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

C27H26ClN3O3 — CID 46373759

IUPAC4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C27H26ClN3O3/c1-30(2)16-15-29-26(32)21-11-7-19(8-12-21)17-25-27(33)31(18-20-9-13-22(28)14-10-20)23-5-3-4-6-24(23)34-25/h3-14,17H,15-16,18H2,1-2H3,(H,29,32)/b25-17-
InChIKeyDSJCNXFCRBWQRC-UQQQWYQISA-N
MW475.98 g/mol
LogP4.60
Rot. Bonds7

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

4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 46373759) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID46373759
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C27H26ClN3O3/c1-30(2)16-15-29-26(32)21-11-7-19(8-12-21)17-25-27(33)31(18-20-9-13-22(28)14-10-20)23-5-3-4-6-24(23)34-25/h3-14,17H,15-16,18H2,1-2H3,(H,29,32)/b25-17-
InChIKeyDSJCNXFCRBWQRC-UQQQWYQISA-N
XLogP4.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 46373759) is 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)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-(dimethylamino)ethyl]benzamide?
The InChIKey is DSJCNXFCRBWQRC-UQQQWYQISA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-30(2)16-15-29-26(32)21-11-7-19(8-12-21)17-25-27(33)31(18-20-9-13-22(28)14-10-20)23-5-3-4-6-24(23)34-25/h3-14,17H,15-16,18H2,1-2H3,(H,29,32)/b25-17-.
What are the key properties of 4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 475.98 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 46373759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).