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

C27H27ClN2O6 — CID 3054588

IUPAC4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)C(=O)CN(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27ClN2O6/c1-35-23-13-9-21(10-14-23)29(17-3-4-26(32)33)25(31)18-30(22-11-15-24(36-2)16-12-22)27(34)19-5-7-20(28)8-6-19/h5-16H,3-4,17-18H2,1-2H3,(H,32,33)
InChIKeyDXFKSNSARMXVIS-UHFFFAOYSA-N
MW510.97 g/mol
LogP4.90
Rot. Bonds11

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

4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid (PubChem CID 3054588) has the molecular formula C27H27ClN2O6 and a molecular weight of 510.97 g/mol. Its IUPAC name is 4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid
PubChem CID3054588
Molecular FormulaC27H27ClN2O6
Molecular Weight510.97 g/mol
Exact Mass510.16
IUPAC Name4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)C(=O)CN(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27ClN2O6/c1-35-23-13-9-21(10-14-23)29(17-3-4-26(32)33)25(31)18-30(22-11-15-24(36-2)16-12-22)27(34)19-5-7-20(28)8-6-19/h5-16H,3-4,17-18H2,1-2H3,(H,32,33)
InChIKeyDXFKSNSARMXVIS-UHFFFAOYSA-N
XLogP4.90
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.97
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid?
The IUPAC name of 4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid (CID 3054588) is 4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid.
What is the SMILES notation for 4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid?
The canonical SMILES for 4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid is COc1ccc(N(CCCC(=O)O)C(=O)CN(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid?
The InChIKey is DXFKSNSARMXVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O6/c1-35-23-13-9-21(10-14-23)29(17-3-4-26(32)33)25(31)18-30(22-11-15-24(36-2)16-12-22)27(34)19-5-7-20(28)8-6-19/h5-16H,3-4,17-18H2,1-2H3,(H,32,33).
What are the key properties of 4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid?
4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid has a molecular weight of 510.97 g/mol, XLogP of 4.90, 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)acetyl]-4-methoxyanilino)butanoic acid is sourced from PubChem (CID 3054588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).