2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone

C41H46N4O6 — CID 123158886

IUPAC2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone
SMILESCCN(CC)c1ccc(C(=O)Cc2ccccc2C(=O)N2CCN(C(=O)c3ccccc3C(=O)c3ccc(N(CC)CC)cc3O)CC2)c(O)c1
InChIInChI=1S/C41H46N4O6/c1-5-42(6-2)29-17-19-34(37(47)26-29)36(46)25-28-13-9-10-14-31(28)40(50)44-21-23-45(24-22-44)41(51)33-16-12-11-15-32(33)39(49)35-20-18-30(27-38(35)48)43(7-3)8-4/h9-20,26-27,47-48H,5-8,21-25H2,1-4H3
InChIKeyCYFKMKBEVZOCJM-UHFFFAOYSA-N
MW690.84 g/mol
LogP6.04
Rot. Bonds13

About 2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone

2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone (PubChem CID 123158886) has the molecular formula C41H46N4O6 and a molecular weight of 690.84 g/mol. Its IUPAC name is 2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone
PubChem CID123158886
Molecular FormulaC41H46N4O6
Molecular Weight690.84 g/mol
Exact Mass690.34
IUPAC Name2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone
SMILESCCN(CC)c1ccc(C(=O)Cc2ccccc2C(=O)N2CCN(C(=O)c3ccccc3C(=O)c3ccc(N(CC)CC)cc3O)CC2)c(O)c1
InChIInChI=1S/C41H46N4O6/c1-5-42(6-2)29-17-19-34(37(47)26-29)36(46)25-28-13-9-10-14-31(28)40(50)44-21-23-45(24-22-44)41(51)33-16-12-11-15-32(33)39(49)35-20-18-30(27-38(35)48)43(7-3)8-4/h9-20,26-27,47-48H,5-8,21-25H2,1-4H3
InChIKeyCYFKMKBEVZOCJM-UHFFFAOYSA-N
XLogP6.04
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[4-(diethylamino)-2-hydroxybenzoyl]phenyl]-2-hydroxyethanone
CID 67362271
(Z)-1-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazin-1-yl]-4-[4-(diethylamino)-2-hydroxyphenyl]-2-methyl-3-[(Z)-prop-1-enyl]but-2-ene-1,4-dione
CID 145088176
2-[2-[4-(diethylamino)-2-hydroxybenzoyl]phenyl]-2-oxoacetaldehyde
CID 163839608
1-[2-[4-(diethylamino)-2-hydroxybenzoyl]phenyl]hexan-1-one
CID 71476305
2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid
CID 67893360
2-[4-(diethylamino)-2-hydroxybenzoyl]-N-phenylbenzamide
CID 10452870
2-[4-[2-carboxyethyl(ethyl)amino]-2-hydroxybenzoyl]benzoic acid
CID 23390564
2-[4-(diethylamino)-2-hydroxybenzoyl]-N-(2-hydroxyethyl)-N-propylbenzamide
CID 59713083
(3-methoxy-2,2-dimethylpropyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
CID 142944915
2-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetic acid
CID 114199768
(2-chlorophenyl)-[4-[4-(diethylamino)phenyl]piperazin-1-yl]methanone
CID 113078848
2-[4-(dimethylamino)-2-hydroxybenzoyl]benzoic acid
CID 655619

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone?
The IUPAC name of 2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone (CID 123158886) is 2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone is CCN(CC)c1ccc(C(=O)Cc2ccccc2C(=O)N2CCN(C(=O)c3ccccc3C(=O)c3ccc(N(CC)CC)cc3O)CC2)c(O)c1.
What is the InChIKey of 2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone?
The InChIKey is CYFKMKBEVZOCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O6/c1-5-42(6-2)29-17-19-34(37(47)26-29)36(46)25-28-13-9-10-14-31(28)40(50)44-21-23-45(24-22-44)41(51)33-16-12-11-15-32(33)39(49)35-20-18-30(27-38(35)48)43(7-3)8-4/h9-20,26-27,47-48H,5-8,21-25H2,1-4H3.
What are the key properties of 2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone?
2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone has a molecular weight of 690.84 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]piperazine-1-carbonyl]phenyl]-1-[4-(diethylamino)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 123158886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).