N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide

C22H17ClN4O2 — CID 45281184

IUPACN-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)C1COc2ccccc2C1
InChIInChI=1S/C22H17ClN4O2/c23-17-11-19-20(26-27(25-19)16-7-2-1-3-8-16)12-18(17)24-22(28)15-10-14-6-4-5-9-21(14)29-13-15/h1-9,11-12,15H,10,13H2,(H,24,28)
InChIKeyDMYHHHDDOLJCHB-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.26
Rot. Bonds3

About N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide

N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 45281184) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID45281184
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)C1COc2ccccc2C1
InChIInChI=1S/C22H17ClN4O2/c23-17-11-19-20(26-27(25-19)16-7-2-1-3-8-16)12-18(17)24-22(28)15-10-14-6-4-5-9-21(14)29-13-15/h1-9,11-12,15H,10,13H2,(H,24,28)
InChIKeyDMYHHHDDOLJCHB-UHFFFAOYSA-N
XLogP4.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-(6-chloro-2-phenylbenzotriazol-5-yl)piperidine-4-carboxamide
CID 45281181
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55480745
N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 16648974
(3S)-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840512
N-(2-bromo-4-chlorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81028513
N-(2-amino-5-chlorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63563206
N-(4-chloro-2-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578098
N-(3-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 16648344
N-(3-amino-4-chlorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057632
N-(4-chloro-2-pyridinyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 115627234
(3S)-N-(4-methyl-1-phenylpyrazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 124510430
(3R)-6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9074373

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 45281184) is N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide is O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)C1COc2ccccc2C1.
What is the InChIKey of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is DMYHHHDDOLJCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c23-17-11-19-20(26-27(25-19)16-7-2-1-3-8-16)12-18(17)24-22(28)15-10-14-6-4-5-9-21(14)29-13-15/h1-9,11-12,15H,10,13H2,(H,24,28).
What are the key properties of N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide?
N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 404.86 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-phenylbenzotriazol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 45281184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).