3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C27H29ClN2O5 — CID 73402592

IUPAC3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(Oc3ccc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)=COC2C1
InChIInChI=1S/C27H29ClN2O5/c1-33-22-9-10-23-24(16-22)34-17-25(26(23)31)35-21-7-5-18(6-8-21)27(32)30-13-11-29(12-14-30)20-4-2-3-19(28)15-20/h2-8,15,17,22-24H,9-14,16H2,1H3
InChIKeyXLSDAGUBGVNPKJ-UHFFFAOYSA-N
MW496.99 g/mol
LogP4.31
Rot. Bonds5

About 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73402592) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73402592
Molecular FormulaC27H29ClN2O5
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC Name3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(Oc3ccc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)=COC2C1
InChIInChI=1S/C27H29ClN2O5/c1-33-22-9-10-23-24(16-22)34-17-25(26(23)31)35-21-7-5-18(6-8-21)27(32)30-13-11-29(12-14-30)20-4-2-3-19(28)15-20/h2-8,15,17,22-24H,9-14,16H2,1H3
InChIKeyXLSDAGUBGVNPKJ-UHFFFAOYSA-N
XLogP4.31
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Related Compounds

3-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73402542
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071
propyl 4-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)oxy]benzoate
CID 78246522
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 126058914
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043128
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenoxy)phenyl]methanone
CID 25093752
3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140281
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78222276
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73402592) is 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is COC1CCC2C(=O)C(Oc3ccc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)=COC2C1.
What is the InChIKey of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is XLSDAGUBGVNPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-33-22-9-10-23-24(16-22)34-17-25(26(23)31)35-21-7-5-18(6-8-21)27(32)30-13-11-29(12-14-30)20-4-2-3-19(28)15-20/h2-8,15,17,22-24H,9-14,16H2,1H3.
What are the key properties of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 496.99 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenoxy]-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73402592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).