4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid

C29H30N2O7S — CID 140963370

IUPAC4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid
SMILESO=C(O)CCCN(CCCS(=O)(=O)O)c1ccc(C2=C(O)C(N(c3ccccc3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H30N2O7S/c32-25(33)13-7-18-30(19-8-20-39(36,37)38)22-16-14-21(15-17-22)26-28(34)27(29(26)35)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,14-17,27,34H,7-8,13,18-20H2,(H,32,33)(H,36,37,38)
InChIKeyRBXMVPXFXKBEAB-UHFFFAOYSA-N
MW550.63 g/mol
LogP4.69
Rot. Bonds13

About 4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid

4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid (PubChem CID 140963370) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is 4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid
PubChem CID140963370
Molecular FormulaC29H30N2O7S
Molecular Weight550.63 g/mol
Exact Mass550.18
IUPAC Name4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid
SMILESO=C(O)CCCN(CCCS(=O)(=O)O)c1ccc(C2=C(O)C(N(c3ccccc3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H30N2O7S/c32-25(33)13-7-18-30(19-8-20-39(36,37)38)22-16-14-21(15-17-22)26-28(34)27(29(26)35)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,14-17,27,34H,7-8,13,18-20H2,(H,32,33)(H,36,37,38)
InChIKeyRBXMVPXFXKBEAB-UHFFFAOYSA-N
XLogP4.69
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate
CID 140963407
4-(N-ethylanilino)butanoic acid
CID 11390560
3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 167475290
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid
CID 65478869
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium
CID 158041117
4-[N-[3-(2-methoxyethoxy)propyl]anilino]butanoic acid
CID 103410825
4-[N-(2-pyridin-4-ylethyl)anilino]butanoic acid
CID 60892078
4-[N-(2-pyridin-3-ylethyl)anilino]butanoic acid
CID 63262572
4-[N-(2-morpholin-4-ylethyl)anilino]butanoic acid
CID 60838256

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid?
The IUPAC name of 4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid (CID 140963370) is 4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid.
What is the SMILES notation for 4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid?
The canonical SMILES for 4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid is O=C(O)CCCN(CCCS(=O)(=O)O)c1ccc(C2=C(O)C(N(c3ccccc3)c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid?
The InChIKey is RBXMVPXFXKBEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7S/c32-25(33)13-7-18-30(19-8-20-39(36,37)38)22-16-14-21(15-17-22)26-28(34)27(29(26)35)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-12,14-17,27,34H,7-8,13,18-20H2,(H,32,33)(H,36,37,38).
What are the key properties of 4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid?
4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid has a molecular weight of 550.63 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-hydroxy-4-oxo-3-(N-phenylanilino)cyclobuten-1-yl]-N-(3-sulfopropyl)anilino]butanoic acid is sourced from PubChem (CID 140963370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).