4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid

C28H29ClN2O6 — CID 3054590

IUPAC4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)C(=O)C(C)N(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29ClN2O6/c1-19(27(34)30(18-4-5-26(32)33)22-10-14-24(36-2)15-11-22)31(23-12-16-25(37-3)17-13-23)28(35)20-6-8-21(29)9-7-20/h6-17,19H,4-5,18H2,1-3H3,(H,32,33)
InChIKeyBRVNRFLMNGJTMW-UHFFFAOYSA-N
MW525.00 g/mol
LogP5.29
Rot. Bonds11

About 4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid

4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid (PubChem CID 3054590) has the molecular formula C28H29ClN2O6 and a molecular weight of 525.00 g/mol. Its IUPAC name is 4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid.

Molecular Properties

Compound Name4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid
PubChem CID3054590
Molecular FormulaC28H29ClN2O6
Molecular Weight525.00 g/mol
Exact Mass524.17
IUPAC Name4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)C(=O)C(C)N(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29ClN2O6/c1-19(27(34)30(18-4-5-26(32)33)22-10-14-24(36-2)15-11-22)31(23-12-16-25(37-3)17-13-23)28(35)20-6-8-21(29)9-7-20/h6-17,19H,4-5,18H2,1-3H3,(H,32,33)
InChIKeyBRVNRFLMNGJTMW-UHFFFAOYSA-N
XLogP5.29
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
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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Related Compounds

4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid
CID 3054589
8-(N-(4-chlorobenzoyl)-4-hydroxyanilino)octanoic acid
CID 13025810
4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid
CID 50891450
4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341
N-(4-methoxyphenyl)-N-[3-(methylamino)propyl]benzamide
CID 14872039
2,4-dichloro-N-[3-(N-(4-methoxybenzoyl)anilino)propyl]benzamide
CID 42706752
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
4-chloro-N-(4-methoxyphenyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1384915
4-methoxy-N-phenyl-N-[(1S)-1-phenylethyl]benzamide
CID 162689980
N-(2-aminoethyl)-N-(4-chlorophenyl)-2-methylpropanamide
CID 28769527
1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid
CID 21435191
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-2-methylpropanamide
CID 1242568

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid?
The IUPAC name of 4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid (CID 3054590) is 4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid.
What is the SMILES notation for 4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid?
The canonical SMILES for 4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid is COc1ccc(N(CCCC(=O)O)C(=O)C(C)N(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid?
The InChIKey is BRVNRFLMNGJTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O6/c1-19(27(34)30(18-4-5-26(32)33)22-10-14-24(36-2)15-11-22)31(23-12-16-25(37-3)17-13-23)28(35)20-6-8-21(29)9-7-20/h6-17,19H,4-5,18H2,1-3H3,(H,32,33).
What are the key properties of 4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid?
4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid has a molecular weight of 525.00 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid is sourced from PubChem (CID 3054590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).