2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid

C32H35NO6 — CID 66676457

IUPAC2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccc(C(C)(C)C)cc4C3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C32H35NO6/c1-32(2,3)23-12-15-25-27(19-23)30(36)33(29(25)35)18-17-26(31(37)38)28(34)16-7-20-5-8-21(9-6-20)22-10-13-24(39-4)14-11-22/h5-6,8-15,19,26,28,34H,7,16-18H2,1-4H3,(H,37,38)
InChIKeyMQHFBOUREHGLGV-UHFFFAOYSA-N
MW529.63 g/mol
LogP5.34
Rot. Bonds10

About 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid

2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid (PubChem CID 66676457) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
PubChem CID66676457
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccc(C(C)(C)C)cc4C3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C32H35NO6/c1-32(2,3)23-12-15-25-27(19-23)30(36)33(29(25)35)18-17-26(31(37)38)28(34)16-7-20-5-8-21(9-6-20)22-10-13-24(39-4)14-11-22/h5-6,8-15,19,26,28,34H,7,16-18H2,1-4H3,(H,37,38)
InChIKeyMQHFBOUREHGLGV-UHFFFAOYSA-N
XLogP5.34
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
CID 69243100
(2R,3R)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-chlorophenyl)phenyl]-3-hydroxypentanoic acid
CID 69085688
(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
CID 68954998
2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 11856539
3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 11856010
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid
CID 11854669
5-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
CID 69245608
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid
CID 174552538
(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid
CID 68957278
(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25009770
(2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
CID 67182806
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67184339

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid?
The IUPAC name of 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid (CID 66676457) is 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid?
The canonical SMILES for 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid is COc1ccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccc(C(C)(C)C)cc4C3=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid?
The InChIKey is MQHFBOUREHGLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO6/c1-32(2,3)23-12-15-25-27(19-23)30(36)33(29(25)35)18-17-26(31(37)38)28(34)16-7-20-5-8-21(9-6-20)22-10-13-24(39-4)14-11-22/h5-6,8-15,19,26,28,34H,7,16-18H2,1-4H3,(H,37,38).
What are the key properties of 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid?
2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid has a molecular weight of 529.63 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid is sourced from PubChem (CID 66676457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).