2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine

C16H10Cl2N2O — CID 175627019

IUPAC2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1nc(Cl)c2oc3ccc(C4C=CC=CC4)cc3c2n1
InChIInChI=1S/C16H10Cl2N2O/c17-15-14-13(19-16(18)20-15)11-8-10(6-7-12(11)21-14)9-4-2-1-3-5-9/h1-4,6-9H,5H2
InChIKeyGQKYBFJVVVOQDU-UHFFFAOYSA-N
MW317.18 g/mol
LogP5.28
Rot. Bonds1

About 2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine

2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 175627019) has the molecular formula C16H10Cl2N2O and a molecular weight of 317.18 g/mol. Its IUPAC name is 2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID175627019
Molecular FormulaC16H10Cl2N2O
Molecular Weight317.18 g/mol
Exact Mass316.02
IUPAC Name2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1nc(Cl)c2oc3ccc(C4C=CC=CC4)cc3c2n1
InChIInChI=1S/C16H10Cl2N2O/c17-15-14-13(19-16(18)20-15)11-8-10(6-7-12(11)21-14)9-4-2-1-3-5-9/h1-4,6-9H,5H2
InChIKeyGQKYBFJVVVOQDU-UHFFFAOYSA-N
XLogP5.28
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.18
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine (CID 175627019) is 2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine is Clc1nc(Cl)c2oc3ccc(C4C=CC=CC4)cc3c2n1.
What is the InChIKey of 2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is GQKYBFJVVVOQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O/c17-15-14-13(19-16(18)20-15)11-8-10(6-7-12(11)21-14)9-4-2-1-3-5-9/h1-4,6-9H,5H2.
What are the key properties of 2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine?
2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 317.18 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-8-cyclohexa-2,4-dien-1-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 175627019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).