N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide

C17H14BrCl2NO2 — CID 112831322

IUPACN-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cc(Br)cc(Cl)c1NC(=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C17H14BrCl2NO2/c1-9-4-12(18)7-14(20)16(9)21-17(22)11-5-10-6-13(19)2-3-15(10)23-8-11/h2-4,6-7,11H,5,8H2,1H3,(H,21,22)
InChIKeyMIAQKVBWDGUAQR-UHFFFAOYSA-N
MW415.11 g/mol
LogP5.25
Rot. Bonds2

About N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide

N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 112831322) has the molecular formula C17H14BrCl2NO2 and a molecular weight of 415.11 g/mol. Its IUPAC name is N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID112831322
Molecular FormulaC17H14BrCl2NO2
Molecular Weight415.11 g/mol
Exact Mass412.96
IUPAC NameN-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cc(Br)cc(Cl)c1NC(=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C17H14BrCl2NO2/c1-9-4-12(18)7-14(20)16(9)21-17(22)11-5-10-6-13(19)2-3-15(10)23-8-11/h2-4,6-7,11H,5,8H2,1H3,(H,21,22)
InChIKeyMIAQKVBWDGUAQR-UHFFFAOYSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.11
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-6-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9083772
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
6-chloro-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 17463112
(3R)-6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9074373
(3S)-6-chloro-N-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9091469
(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 41492257
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
N-(4-chloro-2-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578098
6-chloro-N-[3-(2-methylpropanoylamino)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55609725
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
(3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9090624
(3R)-6-chloro-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 41095377

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide (CID 112831322) is N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide is Cc1cc(Br)cc(Cl)c1NC(=O)C1COc2ccc(Cl)cc2C1.
What is the InChIKey of N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is MIAQKVBWDGUAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrCl2NO2/c1-9-4-12(18)7-14(20)16(9)21-17(22)11-5-10-6-13(19)2-3-15(10)23-8-11/h2-4,6-7,11H,5,8H2,1H3,(H,21,22).
What are the key properties of N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 415.11 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 112831322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).