4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide

C29H22Cl2N2O4 — CID 89050649

IUPAC4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide
SMILESC=C(O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cc(-c5ccc(Cl)cc5)ccn4)cc3)c(Cl)cc21
InChIInChI=1S/C29H22Cl2N2O4/c1-17(34)23-11-13-36-26-16-27(25(31)15-24(23)26)37-22-8-4-19(5-9-22)29(35)33-28-14-20(10-12-32-28)18-2-6-21(30)7-3-18/h2-10,12,14-16,23,34H,1,11,13H2,(H,32,33,35)
InChIKeyMZXGMQNHPGFTKX-UHFFFAOYSA-N
MW533.41 g/mol
LogP8.04
Rot. Bonds6

About 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide

4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide (PubChem CID 89050649) has the molecular formula C29H22Cl2N2O4 and a molecular weight of 533.41 g/mol. Its IUPAC name is 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide
PubChem CID89050649
Molecular FormulaC29H22Cl2N2O4
Molecular Weight533.41 g/mol
Exact Mass532.10
IUPAC Name4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide
SMILESC=C(O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cc(-c5ccc(Cl)cc5)ccn4)cc3)c(Cl)cc21
InChIInChI=1S/C29H22Cl2N2O4/c1-17(34)23-11-13-36-26-16-27(25(31)15-24(23)26)37-22-8-4-19(5-9-22)29(35)33-28-14-20(10-12-32-28)18-2-6-21(30)7-3-18/h2-10,12,14-16,23,34H,1,11,13H2,(H,32,33,35)
InChIKeyMZXGMQNHPGFTKX-UHFFFAOYSA-N
XLogP8.04
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.41
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287015
4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 121353967
[6-chloro-7-[4-[[5-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392738
6-chloro-7-[4-[(6-chloroquinoxalin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701752
6-chloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287361
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-[[1-(3,4-difluorophenyl)pyrazol-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288943
6-chloro-7-[4-[(6-methoxyquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287733
7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701500
6-chloro-7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87339543
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
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-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide (CID 89050649) is 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide is C=C(O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cc(-c5ccc(Cl)cc5)ccn4)cc3)c(Cl)cc21.
What is the InChIKey of 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide?
The InChIKey is MZXGMQNHPGFTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O4/c1-17(34)23-11-13-36-26-16-27(25(31)15-24(23)26)37-22-8-4-19(5-9-22)29(35)33-28-14-20(10-12-32-28)18-2-6-21(30)7-3-18/h2-10,12,14-16,23,34H,1,11,13H2,(H,32,33,35).
What are the key properties of 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide?
4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide has a molecular weight of 533.41 g/mol, XLogP of 8.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[4-(4-chlorophenyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89050649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).