7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid

C23H16ClN3O5 — CID 46701500

IUPAC7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESN#Cc1cc2c(cc1Oc1ccc(C(=O)Nc3ccc(Cl)cn3)cc1)OCCC2C(=O)O
InChIInChI=1S/C23H16ClN3O5/c24-15-3-6-21(26-12-15)27-22(28)13-1-4-16(5-2-13)32-19-10-20-18(9-14(19)11-25)17(23(29)30)7-8-31-20/h1-6,9-10,12,17H,7-8H2,(H,29,30)(H,26,27,28)
InChIKeyVDICMSCXSUUOBR-UHFFFAOYSA-N
MW449.85 g/mol
LogP4.60
Rot. Bonds5

About 7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid

7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 46701500) has the molecular formula C23H16ClN3O5 and a molecular weight of 449.85 g/mol. Its IUPAC name is 7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID46701500
Molecular FormulaC23H16ClN3O5
Molecular Weight449.85 g/mol
Exact Mass449.08
IUPAC Name7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESN#Cc1cc2c(cc1Oc1ccc(C(=O)Nc3ccc(Cl)cn3)cc1)OCCC2C(=O)O
InChIInChI=1S/C23H16ClN3O5/c24-15-3-6-21(26-12-15)27-22(28)13-1-4-16(5-2-13)32-19-10-20-18(9-14(19)11-25)17(23(29)30)7-8-31-20/h1-6,9-10,12,17H,7-8H2,(H,29,30)(H,26,27,28)
InChIKeyVDICMSCXSUUOBR-UHFFFAOYSA-N
XLogP4.60
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 46701500) is 7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid is N#Cc1cc2c(cc1Oc1ccc(C(=O)Nc3ccc(Cl)cn3)cc1)OCCC2C(=O)O.
What is the InChIKey of 7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is VDICMSCXSUUOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O5/c24-15-3-6-21(26-12-15)27-22(28)13-1-4-16(5-2-13)32-19-10-20-18(9-14(19)11-25)17(23(29)30)7-8-31-20/h1-6,9-10,12,17H,7-8H2,(H,29,30)(H,26,27,28).
What are the key properties of 7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid?
7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 449.85 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 46701500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).