4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid

C32H39N3O7 — CID 86302322

IUPAC4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)cc2OCC(C)C)ccc1N
InChIInChI=1S/C32H39N3O7/c1-18(2)16-40-27-13-21(7-10-24(27)33)30(36)34-25-11-8-22(14-28(25)41-17-19(3)4)31(37)35-26-12-9-23(32(38)39)15-29(26)42-20(5)6/h7-15,18-20H,16-17,33H2,1-6H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyDEVFACJKXJGZLA-UHFFFAOYSA-N
MW577.68 g/mol
LogP6.33
Rot. Bonds13

About 4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid

4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid (PubChem CID 86302322) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is 4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid
PubChem CID86302322
Molecular FormulaC32H39N3O7
Molecular Weight577.68 g/mol
Exact Mass577.28
IUPAC Name4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)cc2OCC(C)C)ccc1N
InChIInChI=1S/C32H39N3O7/c1-18(2)16-40-27-13-21(7-10-24(27)33)30(36)34-25-11-8-22(14-28(25)41-17-19(3)4)31(37)35-26-12-9-23(32(38)39)15-29(26)42-20(5)6/h7-15,18-20H,16-17,33H2,1-6H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyDEVFACJKXJGZLA-UHFFFAOYSA-N
XLogP6.33
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid (CID 86302322) is 4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid is CC(C)COc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)cc2OCC(C)C)ccc1N.
What is the InChIKey of 4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid?
The InChIKey is DEVFACJKXJGZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7/c1-18(2)16-40-27-13-21(7-10-24(27)33)30(36)34-25-11-8-22(14-28(25)41-17-19(3)4)31(37)35-26-12-9-23(32(38)39)15-29(26)42-20(5)6/h7-15,18-20H,16-17,33H2,1-6H3,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid?
4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid has a molecular weight of 577.68 g/mol, XLogP of 6.33, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 86302322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).