3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid

C25H22Cl2N2O6 — CID 1026323

IUPAC3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid
SMILESCCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OCC)c(Cl)c3)cc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C25H22Cl2N2O6/c1-3-34-21-7-5-14(11-19(21)26)23(30)28-17-9-16(25(32)33)10-18(13-17)29-24(31)15-6-8-22(35-4-2)20(27)12-15/h5-13H,3-4H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyPAASCJJJLQOAAN-UHFFFAOYSA-N
MW517.37 g/mol
LogP5.99
Rot. Bonds9

About 3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid

3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid (PubChem CID 1026323) has the molecular formula C25H22Cl2N2O6 and a molecular weight of 517.37 g/mol. Its IUPAC name is 3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid
PubChem CID1026323
Molecular FormulaC25H22Cl2N2O6
Molecular Weight517.37 g/mol
Exact Mass516.09
IUPAC Name3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid
SMILESCCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OCC)c(Cl)c3)cc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C25H22Cl2N2O6/c1-3-34-21-7-5-14(11-19(21)26)23(30)28-17-9-16(25(32)33)10-18(13-17)29-24(31)15-6-8-22(35-4-2)20(27)12-15/h5-13H,3-4H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyPAASCJJJLQOAAN-UHFFFAOYSA-N
XLogP5.99
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
3-[(4-Phenoxybenzoyl)amino]benzoic acid
CID 891531
2-[[(3,5-Dichloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid
CID 1295868
4-[(3,5-Dichloro-4-ethoxybenzoyl)amino]benzoic acid
CID 1297554
Propyl 3-{[(2-chlorophenoxy)acetyl]amino}benzoate
CID 1563240
3-[[4-[(4-Chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 125616706
Ethyl 3-{[(2-chlorophenoxy)acetyl]amino}benzoate
CID 707265
3-[[(3-Chloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid
CID 839457
3-[(3-Chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid
CID 839470
N-(biphenyl-2-yl)-3-chloro-4-methoxybenzamide
CID 891576
Methyl 2-({3-[(2-chlorophenoxy)methyl]benzoyl}amino)benzoate
CID 1004752
3-[(3,5-Dichloro-4-ethoxybenzoyl)amino]benzoic acid
CID 1026303

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid?
The IUPAC name of 3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid (CID 1026323) is 3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid is CCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OCC)c(Cl)c3)cc(C(=O)O)c2)cc1Cl.
What is the InChIKey of 3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid?
The InChIKey is PAASCJJJLQOAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O6/c1-3-34-21-7-5-14(11-19(21)26)23(30)28-17-9-16(25(32)33)10-18(13-17)29-24(31)15-6-8-22(35-4-2)20(27)12-15/h5-13H,3-4H2,1-2H3,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid?
3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid has a molecular weight of 517.37 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 1026323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).