4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid

C28H29ClN2O6 — CID 3054583

IUPAC4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)C(=O)CCN(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29ClN2O6/c1-36-24-13-9-22(10-14-24)30(18-3-4-27(33)34)26(32)17-19-31(23-11-15-25(37-2)16-12-23)28(35)20-5-7-21(29)8-6-20/h5-16H,3-4,17-19H2,1-2H3,(H,33,34)
InChIKeySARODBSPGZBINL-UHFFFAOYSA-N
MW525.00 g/mol
LogP5.29
Rot. Bonds12

About 4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid

4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid (PubChem CID 3054583) has the molecular formula C28H29ClN2O6 and a molecular weight of 525.00 g/mol. Its IUPAC name is 4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid.

Molecular Properties

Compound Name4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid
PubChem CID3054583
Molecular FormulaC28H29ClN2O6
Molecular Weight525.00 g/mol
Exact Mass524.17
IUPAC Name4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)C(=O)CCN(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29ClN2O6/c1-36-24-13-9-22(10-14-24)30(18-3-4-27(33)34)26(32)17-19-31(23-11-15-25(37-2)16-12-23)28(35)20-5-7-21(29)8-6-20/h5-16H,3-4,17-19H2,1-2H3,(H,33,34)
InChIKeySARODBSPGZBINL-UHFFFAOYSA-N
XLogP5.29
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid?
The IUPAC name of 4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid (CID 3054583) is 4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid.
What is the SMILES notation for 4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid?
The canonical SMILES for 4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid is COc1ccc(N(CCCC(=O)O)C(=O)CCN(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid?
The InChIKey is SARODBSPGZBINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O6/c1-36-24-13-9-22(10-14-24)30(18-3-4-27(33)34)26(32)17-19-31(23-11-15-25(37-2)16-12-23)28(35)20-5-7-21(29)8-6-20/h5-16H,3-4,17-19H2,1-2H3,(H,33,34).
What are the key properties of 4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid?
4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid has a molecular weight of 525.00 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid is sourced from PubChem (CID 3054583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).