N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide

C24H22ClNO4 — CID 53324082

IUPACN-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide
SMILESCC1(C)CC(=O)C2=C(C1)OC(=O)C(NC(=O)c1ccccc1)C2c1ccccc1Cl
InChIInChI=1S/C24H22ClNO4/c1-24(2)12-17(27)20-18(13-24)30-23(29)21(19(20)15-10-6-7-11-16(15)25)26-22(28)14-8-4-3-5-9-14/h3-11,19,21H,12-13H2,1-2H3,(H,26,28)
InChIKeySDWZTYCDQNBWEY-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.42
Rot. Bonds3

About N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide

N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide (PubChem CID 53324082) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide
PubChem CID53324082
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC NameN-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide
SMILESCC1(C)CC(=O)C2=C(C1)OC(=O)C(NC(=O)c1ccccc1)C2c1ccccc1Cl
InChIInChI=1S/C24H22ClNO4/c1-24(2)12-17(27)20-18(13-24)30-23(29)21(19(20)15-10-6-7-11-16(15)25)26-22(28)14-8-4-3-5-9-14/h3-11,19,21H,12-13H2,1-2H3,(H,26,28)
InChIKeySDWZTYCDQNBWEY-UHFFFAOYSA-N
XLogP4.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide?
The IUPAC name of N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide (CID 53324082) is N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide is CC1(C)CC(=O)C2=C(C1)OC(=O)C(NC(=O)c1ccccc1)C2c1ccccc1Cl.
What is the InChIKey of N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide?
The InChIKey is SDWZTYCDQNBWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-24(2)12-17(27)20-18(13-24)30-23(29)21(19(20)15-10-6-7-11-16(15)25)26-22(28)14-8-4-3-5-9-14/h3-11,19,21H,12-13H2,1-2H3,(H,26,28).
What are the key properties of N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide?
N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide has a molecular weight of 423.90 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide is sourced from PubChem (CID 53324082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).