2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid

C34H43NO6S — CID 87418018

IUPAC2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(OCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(OCC3CCCCC3)cc2)cc1
InChIInChI=1S/C34H43NO6S/c1-34(2,3)28-13-11-27(12-14-28)32(23-25-9-17-30(18-10-25)40-21-22-42(37,38)39)33(36)35-29-15-19-31(20-16-29)41-24-26-7-5-4-6-8-26/h9-20,26,32H,4-8,21-24H2,1-3H3,(H,35,36)(H,37,38,39)
InChIKeyIBRCAZVZCQPTDN-UHFFFAOYSA-N
MW593.79 g/mol
LogP7.17
Rot. Bonds12

About 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid

2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid (PubChem CID 87418018) has the molecular formula C34H43NO6S and a molecular weight of 593.79 g/mol. Its IUPAC name is 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid
PubChem CID87418018
Molecular FormulaC34H43NO6S
Molecular Weight593.79 g/mol
Exact Mass593.28
IUPAC Name2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(OCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(OCC3CCCCC3)cc2)cc1
InChIInChI=1S/C34H43NO6S/c1-34(2,3)28-13-11-27(12-14-28)32(23-25-9-17-30(18-10-25)40-21-22-42(37,38)39)33(36)35-29-15-19-31(20-16-29)41-24-26-7-5-4-6-8-26/h9-20,26,32H,4-8,21-24H2,1-3H3,(H,35,36)(H,37,38,39)
InChIKeyIBRCAZVZCQPTDN-UHFFFAOYSA-N
XLogP7.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid with MolForge

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Related Compounds

O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate
CID 87418528
2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide
CID 158759634
2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid
CID 88866806
4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide
CID 143734929
2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 139427313
2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866888
2-[[4-[2-(4-tert-butylphenyl)-3-(3,4-dichloroanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 87420523
N-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-methylpropanamide
CID 163343246
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
CID 67490583
N-[4-(2-cyclohexylethoxy)phenyl]-4-propan-2-ylbenzamide
CID 17177481
4-[4-[3-[4-(4-tert-butylcyclohexyl)oxyanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 148852449
4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid
CID 23508825

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid?
The IUPAC name of 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid (CID 87418018) is 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid?
The canonical SMILES for 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid is CC(C)(C)c1ccc(C(Cc2ccc(OCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(OCC3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid?
The InChIKey is IBRCAZVZCQPTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO6S/c1-34(2,3)28-13-11-27(12-14-28)32(23-25-9-17-30(18-10-25)40-21-22-42(37,38)39)33(36)35-29-15-19-31(20-16-29)41-24-26-7-5-4-6-8-26/h9-20,26,32H,4-8,21-24H2,1-3H3,(H,35,36)(H,37,38,39).
What are the key properties of 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid?
2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid has a molecular weight of 593.79 g/mol, XLogP of 7.17, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid is sourced from PubChem (CID 87418018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).