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

C23H21NO4 — CID 53322754

IUPACN-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
SMILESCc1ccc(C2C3=C(CCCC3=O)OC(=O)C2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21NO4/c1-14-10-12-15(13-11-14)19-20-17(25)8-5-9-18(20)28-23(27)21(19)24-22(26)16-6-3-2-4-7-16/h2-4,6-7,10-13,19,21H,5,8-9H2,1H3,(H,24,26)
InChIKeyKHQCRLTZKXMTJI-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.44
Rot. Bonds3

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

N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide (PubChem CID 53322754) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
PubChem CID53322754
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC NameN-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
SMILESCc1ccc(C2C3=C(CCCC3=O)OC(=O)C2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21NO4/c1-14-10-12-15(13-11-14)19-20-17(25)8-5-9-18(20)28-23(27)21(19)24-22(26)16-6-3-2-4-7-16/h2-4,6-7,10-13,19,21H,5,8-9H2,1H3,(H,24,26)
InChIKeyKHQCRLTZKXMTJI-UHFFFAOYSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
The IUPAC name of N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide (CID 53322754) is N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide.
What is the SMILES notation for N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
The canonical SMILES for N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide is Cc1ccc(C2C3=C(CCCC3=O)OC(=O)C2NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
The InChIKey is KHQCRLTZKXMTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-14-10-12-15(13-11-14)19-20-17(25)8-5-9-18(20)28-23(27)21(19)24-22(26)16-6-3-2-4-7-16/h2-4,6-7,10-13,19,21H,5,8-9H2,1H3,(H,24,26).
What are the key properties of N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide has a molecular weight of 375.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide is sourced from PubChem (CID 53322754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).