(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

C40H48N4O6 — CID 145088176

IUPAC(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
SMILESC/C=C\C(C(=O)c1ccc(N(CC)CC)cc1O)=C(/C)C(=O)N1CCN(C(=O)c2ccccc2C(=O)c2ccc(N(CC)CC)cc2O)CC1
InChIInChI=1S/C40H48N4O6/c1-7-14-30(37(47)33-19-17-28(25-35(33)45)41(8-2)9-3)27(6)39(49)43-21-23-44(24-22-43)40(50)32-16-13-12-15-31(32)38(48)34-20-18-29(26-36(34)46)42(10-4)11-5/h7,12-20,25-26,45-46H,8-11,21-24H2,1-6H3/b14-7-,30-27-
InChIKeyNYDQHWHXTRLOGU-BKFCWPESSA-N
MW680.85 g/mol
LogP6.08
Rot. Bonds13

About (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

(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 (PubChem CID 145088176) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145088176
Molecular FormulaC40H48N4O6
Molecular Weight680.85 g/mol
Exact Mass680.36
IUPAC Name(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
SMILESC/C=C\C(C(=O)c1ccc(N(CC)CC)cc1O)=C(/C)C(=O)N1CCN(C(=O)c2ccccc2C(=O)c2ccc(N(CC)CC)cc2O)CC1
InChIInChI=1S/C40H48N4O6/c1-7-14-30(37(47)33-19-17-28(25-35(33)45)41(8-2)9-3)27(6)39(49)43-21-23-44(24-22-43)40(50)32-16-13-12-15-31(32)38(48)34-20-18-29(26-36(34)46)42(10-4)11-5/h7,12-20,25-26,45-46H,8-11,21-24H2,1-6H3/b14-7-,30-27-
InChIKeyNYDQHWHXTRLOGU-BKFCWPESSA-N
XLogP6.08
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\C(C(=O)c1ccc(N(CC)CC)cc1O)=C(/C)C(=O)N1CCN(C(=O)c2ccccc2C(=O)c2ccc(N(CC)CC)cc2O)CC1.
What is the InChIKey of (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?
The InChIKey is NYDQHWHXTRLOGU-BKFCWPESSA-N. The full InChI is InChI=1S/C40H48N4O6/c1-7-14-30(37(47)33-19-17-28(25-35(33)45)41(8-2)9-3)27(6)39(49)43-21-23-44(24-22-43)40(50)32-16-13-12-15-31(32)38(48)34-20-18-29(26-36(34)46)42(10-4)11-5/h7,12-20,25-26,45-46H,8-11,21-24H2,1-6H3/b14-7-,30-27-.
What are the key properties of (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?
(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 has a molecular weight of 680.85 g/mol, XLogP of 6.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145088176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).