4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide

C29H24ClN3O4 — CID 70870869

IUPAC4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide
SMILESC/C=C(\O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cncc(-c5ccccc5)n4)cc3)c(Cl)cc21
InChIInChI=1S/C29H24ClN3O4/c1-2-25(34)21-12-13-36-26-15-27(23(30)14-22(21)26)37-20-10-8-19(9-11-20)29(35)33-28-17-31-16-24(32-28)18-6-4-3-5-7-18/h2-11,14-17,21,34H,12-13H2,1H3,(H,32,33,35)/b25-2-
InChIKeyALJKZKYPHOMVFM-PNVZUVLOSA-N
MW513.98 g/mol
LogP7.17
Rot. Bonds6

About 4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide

4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide (PubChem CID 70870869) has the molecular formula C29H24ClN3O4 and a molecular weight of 513.98 g/mol. Its IUPAC name is 4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide.

Molecular Properties

Compound Name4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide
PubChem CID70870869
Molecular FormulaC29H24ClN3O4
Molecular Weight513.98 g/mol
Exact Mass513.15
IUPAC Name4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide
SMILESC/C=C(\O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cncc(-c5ccccc5)n4)cc3)c(Cl)cc21
InChIInChI=1S/C29H24ClN3O4/c1-2-25(34)21-12-13-36-26-15-27(23(30)14-22(21)26)37-20-10-8-19(9-11-20)29(35)33-28-17-31-16-24(32-28)18-6-4-3-5-7-18/h2-11,14-17,21,34H,12-13H2,1H3,(H,32,33,35)/b25-2-
InChIKeyALJKZKYPHOMVFM-PNVZUVLOSA-N
XLogP7.17
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.98
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-[4-[(6-chloroquinoxalin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701752
6-chloro-7-[4-[[5-(2-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288346
6-chloro-7-[4-[(6-methoxyquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287733
6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288270
6-chloro-7-[4-[(5-ethyl-4-phenyl-1,3-oxazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287633
6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287015
6-chloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287361
ethyl 6-chloro-7-[4-[(8-methylquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67288949
[6-chloro-7-[4-[[6-(3,4-dichlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392723
4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide
CID 89050649
sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67288389
ethyl 7-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 67287330

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide?
The IUPAC name of 4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide (CID 70870869) is 4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide.
What is the SMILES notation for 4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide?
The canonical SMILES for 4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide is C/C=C(\O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cncc(-c5ccccc5)n4)cc3)c(Cl)cc21.
What is the InChIKey of 4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide?
The InChIKey is ALJKZKYPHOMVFM-PNVZUVLOSA-N. The full InChI is InChI=1S/C29H24ClN3O4/c1-2-25(34)21-12-13-36-26-15-27(23(30)14-22(21)26)37-20-10-8-19(9-11-20)29(35)33-28-17-31-16-24(32-28)18-6-4-3-5-7-18/h2-11,14-17,21,34H,12-13H2,1H3,(H,32,33,35)/b25-2-.
What are the key properties of 4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide?
4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide has a molecular weight of 513.98 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-4-[(Z)-1-hydroxyprop-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-(6-phenylpyrazin-2-yl)benzamide is sourced from PubChem (CID 70870869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).