2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid

C30H32N2O8 — CID 67893360

IUPAC2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid
SMILESCCN(CC)c1ccc(C(=O)c2cc(C(=O)O)c(C(=O)c3ccc(N(CC)CC)cc3O)cc2C(=O)O)c(O)c1
InChIInChI=1S/C30H32N2O8/c1-5-31(6-2)17-9-11-19(25(33)13-17)27(35)21-15-24(30(39)40)22(16-23(21)29(37)38)28(36)20-12-10-18(14-26(20)34)32(7-3)8-4/h9-16,33-34H,5-8H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyDWUGXNAZAJIJLL-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.65
Rot. Bonds12

About 2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid

2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid (PubChem CID 67893360) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is 2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid.

Molecular Properties

Compound Name2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid
PubChem CID67893360
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid
SMILESCCN(CC)c1ccc(C(=O)c2cc(C(=O)O)c(C(=O)c3ccc(N(CC)CC)cc3O)cc2C(=O)O)c(O)c1
InChIInChI=1S/C30H32N2O8/c1-5-31(6-2)17-9-11-19(25(33)13-17)27(35)21-15-24(30(39)40)22(16-23(21)29(37)38)28(36)20-12-10-18(14-26(20)34)32(7-3)8-4/h9-16,33-34H,5-8H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyDWUGXNAZAJIJLL-UHFFFAOYSA-N
XLogP4.65
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[2-carboxyethyl(ethyl)amino]-2-hydroxybenzoyl]benzoic acid
CID 23390564
2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid
CID 139604490
1-[2-[4-(diethylamino)-2-hydroxybenzoyl]phenyl]-2-hydroxyethanone
CID 67362271
2-[2-[4-(diethylamino)-2-hydroxybenzoyl]phenyl]-2-oxoacetaldehyde
CID 163839608
2-[4-(diethylamino)-2-hydroxybenzoyl]-N-phenylbenzamide
CID 10452870
benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
CID 175238314
methyl 4-(diethylamino)-2-hydroxybenzoate
CID 18402115
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
1-[2-[4-(diethylamino)-2-hydroxybenzoyl]phenyl]hexan-1-one
CID 71476305
4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
CID 90885318
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
bis[2-chloro-4-(diethylamino)phenyl]methanone
CID 139673948

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid?
The IUPAC name of 2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid (CID 67893360) is 2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid.
What is the SMILES notation for 2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid?
The canonical SMILES for 2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid is CCN(CC)c1ccc(C(=O)c2cc(C(=O)O)c(C(=O)c3ccc(N(CC)CC)cc3O)cc2C(=O)O)c(O)c1.
What is the InChIKey of 2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid?
The InChIKey is DWUGXNAZAJIJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-5-31(6-2)17-9-11-19(25(33)13-17)27(35)21-15-24(30(39)40)22(16-23(21)29(37)38)28(36)20-12-10-18(14-26(20)34)32(7-3)8-4/h9-16,33-34H,5-8H2,1-4H3,(H,37,38)(H,39,40).
What are the key properties of 2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid?
2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid has a molecular weight of 548.59 g/mol, XLogP of 4.65, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid is sourced from PubChem (CID 67893360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).