2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol

C26H21Cl2N3O — CID 59490179

IUPAC2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(Cl)cc2Cl)C3)cc1
InChIInChI=1S/C26H21Cl2N3O/c27-18-7-10-21(24(28)14-18)23-13-17-15-29-26(30-19-8-5-16(6-9-19)11-12-32)31-25(17)22-4-2-1-3-20(22)23/h1-10,14-15,23,32H,11-13H2,(H,29,30,31)
InChIKeyIQUSOXOZGQQTCK-UHFFFAOYSA-N
MW462.38 g/mol
LogP6.42
Rot. Bonds5

About 2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol

2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol (PubChem CID 59490179) has the molecular formula C26H21Cl2N3O and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol
PubChem CID59490179
Molecular FormulaC26H21Cl2N3O
Molecular Weight462.38 g/mol
Exact Mass461.11
IUPAC Name2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(Cl)cc2Cl)C3)cc1
InChIInChI=1S/C26H21Cl2N3O/c27-18-7-10-21(24(28)14-18)23-13-17-15-29-26(30-19-8-5-16(6-9-19)11-12-32)31-25(17)22-4-2-1-3-20(22)23/h1-10,14-15,23,32H,11-13H2,(H,29,30,31)
InChIKeyIQUSOXOZGQQTCK-UHFFFAOYSA-N
XLogP6.42
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol?
The IUPAC name of 2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol (CID 59490179) is 2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol?
The canonical SMILES for 2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol is OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(Cl)cc2Cl)C3)cc1.
What is the InChIKey of 2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol?
The InChIKey is IQUSOXOZGQQTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O/c27-18-7-10-21(24(28)14-18)23-13-17-15-29-26(30-19-8-5-16(6-9-19)11-12-32)31-25(17)22-4-2-1-3-20(22)23/h1-10,14-15,23,32H,11-13H2,(H,29,30,31).
What are the key properties of 2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol?
2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol has a molecular weight of 462.38 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol is sourced from PubChem (CID 59490179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).