3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane

C38H43ClN2O5 — CID 143734700

IUPAC3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane
SMILESCC.CC(CC(=O)O)NC(=O)c1ccc(CC(C(=O)Nc2ccc(-c3ccc(O)cc3Cl)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H37ClN2O5.C2H6/c1-22(19-33(41)42)38-34(43)26-7-5-23(6-8-26)20-31(25-9-13-27(14-10-25)36(2,3)4)35(44)39-28-15-11-24(12-16-28)30-18-17-29(40)21-32(30)37;1-2/h5-18,21-22,31,40H,19-20H2,1-4H3,(H,38,43)(H,39,44)(H,41,42);1-2H3
InChIKeyKWMAFMJXJNWMPF-UHFFFAOYSA-N
MW643.22 g/mol
LogP8.59
Rot. Bonds10

About 3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane

3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane (PubChem CID 143734700) has the molecular formula C38H43ClN2O5 and a molecular weight of 643.22 g/mol. Its IUPAC name is 3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane.

Molecular Properties

Compound Name3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane
PubChem CID143734700
Molecular FormulaC38H43ClN2O5
Molecular Weight643.22 g/mol
Exact Mass642.29
IUPAC Name3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane
SMILESCC.CC(CC(=O)O)NC(=O)c1ccc(CC(C(=O)Nc2ccc(-c3ccc(O)cc3Cl)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H37ClN2O5.C2H6/c1-22(19-33(41)42)38-34(43)26-7-5-23(6-8-26)20-31(25-9-13-27(14-10-25)36(2,3)4)35(44)39-28-15-11-24(12-16-28)30-18-17-29(40)21-32(30)37;1-2/h5-18,21-22,31,40H,19-20H2,1-4H3,(H,38,43)(H,39,44)(H,41,42);1-2H3
InChIKeyKWMAFMJXJNWMPF-UHFFFAOYSA-N
XLogP8.59
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.22
LogP ≤ 58.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
(2R)-3-(4-butanoylphenyl)-2-[4-(4-tert-butylphenyl)phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide
CID 161130998
2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid
CID 88866820
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867446
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867505
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867300
2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate
CID 140592299
2-[[4-[2-(4-tert-butylphenyl)-3-(3,4-dichloroanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 87420523
tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate
CID 139427301
2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 139427313
4-acetamido-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]benzamide
CID 97236104

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane?
The IUPAC name of 3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane (CID 143734700) is 3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane.
What is the SMILES notation for 3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane?
The canonical SMILES for 3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane is CC.CC(CC(=O)O)NC(=O)c1ccc(CC(C(=O)Nc2ccc(-c3ccc(O)cc3Cl)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane?
The InChIKey is KWMAFMJXJNWMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN2O5.C2H6/c1-22(19-33(41)42)38-34(43)26-7-5-23(6-8-26)20-31(25-9-13-27(14-10-25)36(2,3)4)35(44)39-28-15-11-24(12-16-28)30-18-17-29(40)21-32(30)37;1-2/h5-18,21-22,31,40H,19-20H2,1-4H3,(H,38,43)(H,39,44)(H,41,42);1-2H3.
What are the key properties of 3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane?
3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane has a molecular weight of 643.22 g/mol, XLogP of 8.59, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-tert-butylphenyl)-3-[4-(2-chloro-4-hydroxyphenyl)anilino]-3-oxopropyl]benzoyl]amino]butanoic acid;ethane is sourced from PubChem (CID 143734700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).