6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C27H18Cl3N3O5 — CID 67288270

IUPAC6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Nc1cncc(-c2ccc(Cl)cc2)n1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)O)cc1
InChIInChI=1S/C27H18Cl3N3O5/c28-16-5-1-14(2-6-16)21-12-31-13-22(32-21)33-26(34)15-3-7-17(8-4-15)38-25-20(29)11-19-18(27(35)36)9-10-37-24(19)23(25)30/h1-8,11-13,18H,9-10H2,(H,35,36)(H,32,33,34)
InChIKeyGCSFTPXITUWVMA-UHFFFAOYSA-N
MW570.82 g/mol
LogP7.10
Rot. Bonds6

About 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67288270) has the molecular formula C27H18Cl3N3O5 and a molecular weight of 570.82 g/mol. Its IUPAC name is 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67288270
Molecular FormulaC27H18Cl3N3O5
Molecular Weight570.82 g/mol
Exact Mass569.03
IUPAC Name6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(Nc1cncc(-c2ccc(Cl)cc2)n1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)O)cc1
InChIInChI=1S/C27H18Cl3N3O5/c28-16-5-1-14(2-6-16)21-12-31-13-22(32-21)33-26(34)15-3-7-17(8-4-15)38-25-20(29)11-19-18(27(35)36)9-10-37-24(19)23(25)30/h1-8,11-13,18H,9-10H2,(H,35,36)(H,32,33,34)
InChIKeyGCSFTPXITUWVMA-UHFFFAOYSA-N
XLogP7.10
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67288270) is 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(Nc1cncc(-c2ccc(Cl)cc2)n1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)O)cc1.
What is the InChIKey of 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is GCSFTPXITUWVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl3N3O5/c28-16-5-1-14(2-6-16)21-12-31-13-22(32-21)33-26(34)15-3-7-17(8-4-15)38-25-20(29)11-19-18(27(35)36)9-10-37-24(19)23(25)30/h1-8,11-13,18H,9-10H2,(H,35,36)(H,32,33,34).
What are the key properties of 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 570.82 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67288270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).