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

C22H18BrNO4 — CID 51353983

IUPACN-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
SMILESO=C1CCCC2=C1[C@@H](c1ccccc1Br)[C@@H](NC(=O)c1ccccc1)C(=O)O2
InChIInChI=1S/C22H18BrNO4/c23-15-10-5-4-9-14(15)18-19-16(25)11-6-12-17(19)28-22(27)20(18)24-21(26)13-7-2-1-3-8-13/h1-5,7-10,18,20H,6,11-12H2,(H,24,26)/t18-,20-/m1/s1
InChIKeyKSOFXZFFKDPHAJ-UYAOXDASSA-N
MW440.29 g/mol
LogP3.90
Rot. Bonds3

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

N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide (PubChem CID 51353983) has the molecular formula C22H18BrNO4 and a molecular weight of 440.29 g/mol. Its IUPAC name is N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
PubChem CID51353983
Molecular FormulaC22H18BrNO4
Molecular Weight440.29 g/mol
Exact Mass439.04
IUPAC NameN-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
SMILESO=C1CCCC2=C1[C@@H](c1ccccc1Br)[C@@H](NC(=O)c1ccccc1)C(=O)O2
InChIInChI=1S/C22H18BrNO4/c23-15-10-5-4-9-14(15)18-19-16(25)11-6-12-17(19)28-22(27)20(18)24-21(26)13-7-2-1-3-8-13/h1-5,7-10,18,20H,6,11-12H2,(H,24,26)/t18-,20-/m1/s1
InChIKeyKSOFXZFFKDPHAJ-UYAOXDASSA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
The IUPAC name of N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide (CID 51353983) is N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide.
What is the SMILES notation for N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
The canonical SMILES for N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide is O=C1CCCC2=C1[C@@H](c1ccccc1Br)[C@@H](NC(=O)c1ccccc1)C(=O)O2.
What is the InChIKey of N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
The InChIKey is KSOFXZFFKDPHAJ-UYAOXDASSA-N. The full InChI is InChI=1S/C22H18BrNO4/c23-15-10-5-4-9-14(15)18-19-16(25)11-6-12-17(19)28-22(27)20(18)24-21(26)13-7-2-1-3-8-13/h1-5,7-10,18,20H,6,11-12H2,(H,24,26)/t18-,20-/m1/s1.
What are the key properties of N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide?
N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide has a molecular weight of 440.29 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(2-bromophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide is sourced from PubChem (CID 51353983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).