N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide

C21H21Cl2NO4 — CID 45480991

IUPACN-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide
SMILESCC(=O)c1ccc2c(c1)C(NC(=O)c1cccc(Cl)c1Cl)C(CO)C(C)(C)O2
InChIInChI=1S/C21H21Cl2NO4/c1-11(26)12-7-8-17-14(9-12)19(15(10-25)21(2,3)28-17)24-20(27)13-5-4-6-16(22)18(13)23/h4-9,15,19,25H,10H2,1-3H3,(H,24,27)
InChIKeyMJIRVNPSHKSGSP-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.45
Rot. Bonds4

About N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide

N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide (PubChem CID 45480991) has the molecular formula C21H21Cl2NO4 and a molecular weight of 422.31 g/mol. Its IUPAC name is N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide.

Molecular Properties

Compound NameN-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide
PubChem CID45480991
Molecular FormulaC21H21Cl2NO4
Molecular Weight422.31 g/mol
Exact Mass421.08
IUPAC NameN-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide
SMILESCC(=O)c1ccc2c(c1)C(NC(=O)c1cccc(Cl)c1Cl)C(CO)C(C)(C)O2
InChIInChI=1S/C21H21Cl2NO4/c1-11(26)12-7-8-17-14(9-12)19(15(10-25)21(2,3)28-17)24-20(27)13-5-4-6-16(22)18(13)23/h4-9,15,19,25H,10H2,1-3H3,(H,24,27)
InChIKeyMJIRVNPSHKSGSP-UHFFFAOYSA-N
XLogP4.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197890
[(3R,4R)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197891
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547
[(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 140750516
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-2,3-dichlorobenzamide
CID 70279555
[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197955
[(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197900
N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide
CID 70171989
sodium [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162309058
[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197964
[(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197923
(3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid
CID 118197397

Frequently Asked Questions

What is the IUPAC name of N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide?
The IUPAC name of N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide (CID 45480991) is N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide.
What is the SMILES notation for N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide?
The canonical SMILES for N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide is CC(=O)c1ccc2c(c1)C(NC(=O)c1cccc(Cl)c1Cl)C(CO)C(C)(C)O2.
What is the InChIKey of N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide?
The InChIKey is MJIRVNPSHKSGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4/c1-11(26)12-7-8-17-14(9-12)19(15(10-25)21(2,3)28-17)24-20(27)13-5-4-6-16(22)18(13)23/h4-9,15,19,25H,10H2,1-3H3,(H,24,27).
What are the key properties of N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide?
N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide has a molecular weight of 422.31 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetyl-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dichlorobenzamide is sourced from PubChem (CID 45480991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).