4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one

C28H25ClN2O — CID 174510063

IUPAC4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one
SMILESO=C1CC2=C(C=CCC2)c2ccc3cc(N4CCN(c5ccccc5)CC4)cc(Cl)c3c21
InChIInChI=1S/C28H25ClN2O/c29-25-18-22(31-14-12-30(13-15-31)21-7-2-1-3-8-21)16-20-10-11-24-23-9-5-4-6-19(23)17-26(32)28(24)27(20)25/h1-3,5,7-11,16,18H,4,6,12-15,17H2
InChIKeyHENGKZWEMGCLLC-UHFFFAOYSA-N
MW440.97 g/mol
LogP6.51
Rot. Bonds2

About 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one

4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one (PubChem CID 174510063) has the molecular formula C28H25ClN2O and a molecular weight of 440.97 g/mol. Its IUPAC name is 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one.

Molecular Properties

Compound Name4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one
PubChem CID174510063
Molecular FormulaC28H25ClN2O
Molecular Weight440.97 g/mol
Exact Mass440.17
IUPAC Name4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one
SMILESO=C1CC2=C(C=CCC2)c2ccc3cc(N4CCN(c5ccccc5)CC4)cc(Cl)c3c21
InChIInChI=1S/C28H25ClN2O/c29-25-18-22(31-14-12-30(13-15-31)21-7-2-1-3-8-21)16-20-10-11-24-23-9-5-4-6-19(23)17-26(32)28(24)27(20)25/h1-3,5,7-11,16,18H,4,6,12-15,17H2
InChIKeyHENGKZWEMGCLLC-UHFFFAOYSA-N
XLogP6.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one?
The IUPAC name of 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one (CID 174510063) is 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one.
What is the SMILES notation for 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one?
The canonical SMILES for 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one is O=C1CC2=C(C=CCC2)c2ccc3cc(N4CCN(c5ccccc5)CC4)cc(Cl)c3c21.
What is the InChIKey of 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one?
The InChIKey is HENGKZWEMGCLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O/c29-25-18-22(31-14-12-30(13-15-31)21-7-2-1-3-8-21)16-20-10-11-24-23-9-5-4-6-19(23)17-26(32)28(24)27(20)25/h1-3,5,7-11,16,18H,4,6,12-15,17H2.
What are the key properties of 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one?
4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one has a molecular weight of 440.97 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one is sourced from PubChem (CID 174510063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).