N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide

C22H18ClNO4 — CID 53321434

IUPACN-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)C(NC(=O)c1ccccc1)C(=O)O2
InChIInChI=1S/C22H18ClNO4/c23-15-11-9-13(10-12-15)18-19-16(25)7-4-8-17(19)28-22(27)20(18)24-21(26)14-5-2-1-3-6-14/h1-3,5-6,9-12,18,20H,4,7-8H2,(H,24,26)
InChIKeyPNXNIQLUFDROPV-UHFFFAOYSA-N
MW395.84 g/mol
LogP3.79
Rot. Bonds3

About N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide

N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide (PubChem CID 53321434) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
PubChem CID53321434
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC NameN-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)C(NC(=O)c1ccccc1)C(=O)O2
InChIInChI=1S/C22H18ClNO4/c23-15-11-9-13(10-12-15)18-19-16(25)7-4-8-17(19)28-22(27)20(18)24-21(26)14-5-2-1-3-6-14/h1-3,5-6,9-12,18,20H,4,7-8H2,(H,24,26)
InChIKeyPNXNIQLUFDROPV-UHFFFAOYSA-N
XLogP3.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide (CID 53321434) is N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide is O=C1CCCC2=C1C(c1ccc(Cl)cc1)C(NC(=O)c1ccccc1)C(=O)O2.
What is the InChIKey of N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
The InChIKey is PNXNIQLUFDROPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-15-11-9-13(10-12-15)18-19-16(25)7-4-8-17(19)28-22(27)20(18)24-21(26)14-5-2-1-3-6-14/h1-3,5-6,9-12,18,20H,4,7-8H2,(H,24,26).
What are the key properties of N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide has a molecular weight of 395.84 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide is sourced from PubChem (CID 53321434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).