4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid

C20H17NO5 — CID 2223096

IUPAC4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid
SMILESCc1oc(C(=O)Nc2ccc(C(=O)O)cc2)cc1COc1ccccc1
InChIInChI=1S/C20H17NO5/c1-13-15(12-25-17-5-3-2-4-6-17)11-18(26-13)19(22)21-16-9-7-14(8-10-16)20(23)24/h2-11H,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyDJTIVUUPRNZGOJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.12
Rot. Bonds6

About 4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid

4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid (PubChem CID 2223096) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid
PubChem CID2223096
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid
SMILESCc1oc(C(=O)Nc2ccc(C(=O)O)cc2)cc1COc1ccccc1
InChIInChI=1S/C20H17NO5/c1-13-15(12-25-17-5-3-2-4-6-17)11-18(26-13)19(22)21-16-9-7-14(8-10-16)20(23)24/h2-11H,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyDJTIVUUPRNZGOJ-UHFFFAOYSA-N
XLogP4.12
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid (CID 2223096) is 4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid is Cc1oc(C(=O)Nc2ccc(C(=O)O)cc2)cc1COc1ccccc1.
What is the InChIKey of 4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid?
The InChIKey is DJTIVUUPRNZGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-13-15(12-25-17-5-3-2-4-6-17)11-18(26-13)19(22)21-16-9-7-14(8-10-16)20(23)24/h2-11H,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid?
4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid has a molecular weight of 351.36 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-4-(phenoxymethyl)furan-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2223096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).