2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid

C30H27FN2O4 — CID 44513216

IUPAC2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid
SMILESCCCCc1ccc(C(=O)Nc2ccc(Oc3ccc(Nc4ccc(F)cc4)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C30H27FN2O4/c1-2-3-4-20-5-7-21(8-6-20)29(34)33-28-18-17-26(19-27(28)30(35)36)37-25-15-13-24(14-16-25)32-23-11-9-22(31)10-12-23/h5-19,32H,2-4H2,1H3,(H,33,34)(H,35,36)
InChIKeyDUGYMFZSYSSUGT-UHFFFAOYSA-N
MW498.55 g/mol
LogP7.65
Rot. Bonds10

About 2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid

2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid (PubChem CID 44513216) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid
PubChem CID44513216
Molecular FormulaC30H27FN2O4
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC Name2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid
SMILESCCCCc1ccc(C(=O)Nc2ccc(Oc3ccc(Nc4ccc(F)cc4)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C30H27FN2O4/c1-2-3-4-20-5-7-21(8-6-20)29(34)33-28-18-17-26(19-27(28)30(35)36)37-25-15-13-24(14-16-25)32-23-11-9-22(31)10-12-23/h5-19,32H,2-4H2,1H3,(H,33,34)(H,35,36)
InChIKeyDUGYMFZSYSSUGT-UHFFFAOYSA-N
XLogP7.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid?
The IUPAC name of 2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid (CID 44513216) is 2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid.
What is the SMILES notation for 2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid?
The canonical SMILES for 2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid is CCCCc1ccc(C(=O)Nc2ccc(Oc3ccc(Nc4ccc(F)cc4)cc3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid?
The InChIKey is DUGYMFZSYSSUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-2-3-4-20-5-7-21(8-6-20)29(34)33-28-18-17-26(19-27(28)30(35)36)37-25-15-13-24(14-16-25)32-23-11-9-22(31)10-12-23/h5-19,32H,2-4H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid?
2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid has a molecular weight of 498.55 g/mol, XLogP of 7.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylbenzoyl)amino]-5-[4-(4-fluoroanilino)phenoxy]benzoic acid is sourced from PubChem (CID 44513216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).