4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid

C44H40N2O10S — CID 161453027

IUPAC4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid
SMILESCCc1ccc(C(=O)Nc2ccccc2OCCOc2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(OCCOc2ccccc2NC(=O)c2cccs2)cc1
InChIInChI=1S/C24H23NO5.C20H17NO5S/c1-2-17-7-9-18(10-8-17)23(26)25-21-5-3-4-6-22(21)30-16-15-29-20-13-11-19(12-14-20)24(27)28;22-19(18-6-3-13-27-18)21-16-4-1-2-5-17(16)26-12-11-25-15-9-7-14(8-10-15)20(23)24/h3-14H,2,15-16H2,1H3,(H,25,26)(H,27,28);1-10,13H,11-12H2,(H,21,22)(H,23,24)
InChIKeyWATYQBAMZGUZCY-UHFFFAOYSA-N
MW788.88 g/mol
LogP8.81
Rot. Bonds17

About 4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid

4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid (PubChem CID 161453027) has the molecular formula C44H40N2O10S and a molecular weight of 788.88 g/mol. Its IUPAC name is 4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid
PubChem CID161453027
Molecular FormulaC44H40N2O10S
Molecular Weight788.88 g/mol
Exact Mass788.24
IUPAC Name4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid
SMILESCCc1ccc(C(=O)Nc2ccccc2OCCOc2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(OCCOc2ccccc2NC(=O)c2cccs2)cc1
InChIInChI=1S/C24H23NO5.C20H17NO5S/c1-2-17-7-9-18(10-8-17)23(26)25-21-5-3-4-6-22(21)30-16-15-29-20-13-11-19(12-14-20)24(27)28;22-19(18-6-3-13-27-18)21-16-4-1-2-5-17(16)26-12-11-25-15-9-7-14(8-10-15)20(23)24/h3-14H,2,15-16H2,1H3,(H,25,26)(H,27,28);1-10,13H,11-12H2,(H,21,22)(H,23,24)
InChIKeyWATYQBAMZGUZCY-UHFFFAOYSA-N
XLogP8.81
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[(4-methoxybenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68690130
N-[2-(3-phenylpropoxy)phenyl]thiophene-2-carboxamide
CID 17131369
N-[2-(2-phenoxyethoxy)phenyl]-4-phenylbenzamide
CID 17130808
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
N-[4-[2-(4-ethylphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxamide
CID 19645321
N-[2-(2-phenoxyethoxy)phenyl]pyridine-4-carboxamide
CID 17130921
4-[2-[2-[(2-fluorobenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68692642
4-ethoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131440
4-[(4-tert-butylphenoxy)methyl]-N-(2-propoxyphenyl)benzamide
CID 7941963
4-[2-[2-(thiophen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 68692111
4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 23045919
4-[2-[2-(3-phenylprop-2-enoylamino)phenoxy]ethoxy]benzoic acid
CID 68690016

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid (CID 161453027) is 4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid is CCc1ccc(C(=O)Nc2ccccc2OCCOc2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(OCCOc2ccccc2NC(=O)c2cccs2)cc1.
What is the InChIKey of 4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid?
The InChIKey is WATYQBAMZGUZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5.C20H17NO5S/c1-2-17-7-9-18(10-8-17)23(26)25-21-5-3-4-6-22(21)30-16-15-29-20-13-11-19(12-14-20)24(27)28;22-19(18-6-3-13-27-18)21-16-4-1-2-5-17(16)26-12-11-25-15-9-7-14(8-10-15)20(23)24/h3-14H,2,15-16H2,1H3,(H,25,26)(H,27,28);1-10,13H,11-12H2,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid?
4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid has a molecular weight of 788.88 g/mol, XLogP of 8.81, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-ethylbenzoyl)amino]phenoxy]ethoxy]benzoic acid;4-[2-[2-(thiophene-2-carbonylamino)phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 161453027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).