4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid

C20H21NO5 — CID 1307706

IUPAC4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid
SMILESCOc1ccc(C2(C(=O)Nc3ccc(C(=O)O)cc3)CCOCC2)cc1
InChIInChI=1S/C20H21NO5/c1-25-17-8-4-15(5-9-17)20(10-12-26-13-11-20)19(24)21-16-6-2-14(3-7-16)18(22)23/h2-9H,10-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyLELXONJDHHRVAC-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.08
Rot. Bonds5

About 4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid

4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid (PubChem CID 1307706) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid
PubChem CID1307706
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid
SMILESCOc1ccc(C2(C(=O)Nc3ccc(C(=O)O)cc3)CCOCC2)cc1
InChIInChI=1S/C20H21NO5/c1-25-17-8-4-15(5-9-17)20(10-12-26-13-11-20)19(24)21-16-6-2-14(3-7-16)18(22)23/h2-9H,10-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyLELXONJDHHRVAC-UHFFFAOYSA-N
XLogP3.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[(4-Methoxybenzoyl)amino]benzoic acid
CID 584683
2-[(4-Ethoxybenzoyl)amino]benzoic acid
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3-[(4-Butoxybenzoyl)amino]benzoic acid
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4-[(3-Methoxybenzoyl)amino]benzoic acid
CID 3240131
3-methylbutyl 4-{[(2E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino}benzoate
CID 1182652
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CID 792715

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid (CID 1307706) is 4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid is COc1ccc(C2(C(=O)Nc3ccc(C(=O)O)cc3)CCOCC2)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid?
The InChIKey is LELXONJDHHRVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-25-17-8-4-15(5-9-17)20(10-12-26-13-11-20)19(24)21-16-6-2-14(3-7-16)18(22)23/h2-9H,10-13H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid?
4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1307706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).