4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine

C24H13ClN2O — CID 134433996

IUPAC4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1nc(-c2ccc3ccc4ccccc4c3c2)nc2c1oc1ccccc12
InChIInChI=1S/C24H13ClN2O/c25-23-22-21(18-7-3-4-8-20(18)28-22)26-24(27-23)16-12-11-15-10-9-14-5-1-2-6-17(14)19(15)13-16/h1-13H
InChIKeyMSKFECUIRFGZQW-UHFFFAOYSA-N
MW380.83 g/mol
LogP7.00
Rot. Bonds1

About 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine

4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134433996) has the molecular formula C24H13ClN2O and a molecular weight of 380.83 g/mol. Its IUPAC name is 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID134433996
Molecular FormulaC24H13ClN2O
Molecular Weight380.83 g/mol
Exact Mass380.07
IUPAC Name4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1nc(-c2ccc3ccc4ccccc4c3c2)nc2c1oc1ccccc12
InChIInChI=1S/C24H13ClN2O/c25-23-22-21(18-7-3-4-8-20(18)28-22)26-24(27-23)16-12-11-15-10-9-14-5-1-2-6-17(14)19(15)13-16/h1-13H
InChIKeyMSKFECUIRFGZQW-UHFFFAOYSA-N
XLogP7.00
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine
CID 158404878
2-dibenzofuran-2-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 176617028
4-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 603361
2,4-di(dibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine
CID 165043779
4-chloro-2-(fluoromethyl)-[1]benzofuro[3,2-d]pyrimidine
CID 166124722
4-(4-phenylphenyl)-2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118229247
2-(3-phenylphenyl)-4-[4-[2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489686
2-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118229336
2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 174365013
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine (CID 134433996) is 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine is Clc1nc(-c2ccc3ccc4ccccc4c3c2)nc2c1oc1ccccc12.
What is the InChIKey of 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is MSKFECUIRFGZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClN2O/c25-23-22-21(18-7-3-4-8-20(18)28-22)26-24(27-23)16-12-11-15-10-9-14-5-1-2-6-17(14)19(15)13-16/h1-13H.
What are the key properties of 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine?
4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 380.83 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenanthren-3-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134433996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).