(2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one

C58H60O4 — CID 102083462

IUPAC(2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one
SMILESCCCCCCCCc1ccc(-c2ccc([C@]3(O)/C(=C4\C(=O)c5ccccc5[C@]4(O)c4ccc(-c5ccc(CCCCCCCC)cc5)cc4)C(=O)c4ccccc43)cc2)cc1
InChIInChI=1S/C58H60O4/c1-3-5-7-9-11-13-19-41-25-29-43(30-26-41)45-33-37-47(38-34-45)57(61)51-23-17-15-21-49(51)55(59)53(57)54-56(60)50-22-16-18-24-52(50)58(54,62)48-39-35-46(36-40-48)44-31-27-42(28-32-44)20-14-12-10-8-6-4-2/h15-18,21-40,61-62H,3-14,19-20H2,1-2H3/b54-53+/t57-,58-/m1/s1
InChIKeyYZNJQRXMVCPDQY-FNKPORJMSA-N
MW821.11 g/mol
LogP13.69
Rot. Bonds18

About (2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one

(2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one (PubChem CID 102083462) has the molecular formula C58H60O4 and a molecular weight of 821.11 g/mol. Its IUPAC name is (2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one.

Molecular Properties

Compound Name(2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one
PubChem CID102083462
Molecular FormulaC58H60O4
Molecular Weight821.11 g/mol
Exact Mass820.45
IUPAC Name(2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one
SMILESCCCCCCCCc1ccc(-c2ccc([C@]3(O)/C(=C4\C(=O)c5ccccc5[C@]4(O)c4ccc(-c5ccc(CCCCCCCC)cc5)cc4)C(=O)c4ccccc43)cc2)cc1
InChIInChI=1S/C58H60O4/c1-3-5-7-9-11-13-19-41-25-29-43(30-26-41)45-33-37-47(38-34-45)57(61)51-23-17-15-21-49(51)55(59)53(57)54-56(60)50-22-16-18-24-52(50)58(54,62)48-39-35-46(36-40-48)44-31-27-42(28-32-44)20-14-12-10-8-6-4-2/h15-18,21-40,61-62H,3-14,19-20H2,1-2H3/b54-53+/t57-,58-/m1/s1
InChIKeyYZNJQRXMVCPDQY-FNKPORJMSA-N
XLogP13.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.11
LogP ≤ 513.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one
CID 139175762
5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene
CID 102346967
4-[4-[4-[9-(4-octylphenyl)fluoren-9-yl]-N-[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]anilino]phenyl]-N,N-bis[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]aniline
CID 141098766
1-pentadecyl-4-phenylbenzene
CID 57166115
9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol
CID 59010585
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
2-(4-octylphenyl)benzoic acid
CID 23035037
2,7-dibromo-9-(4-hexylphenyl)fluoren-9-ol
CID 58556168
1-iodo-2-(4-octylphenyl)benzene
CID 87323299
2-octylanthracene-9,10-dione
CID 141254876

Frequently Asked Questions

What is the IUPAC name of (2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one?
The IUPAC name of (2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one (CID 102083462) is (2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one.
What is the SMILES notation for (2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one?
The canonical SMILES for (2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one is CCCCCCCCc1ccc(-c2ccc([C@]3(O)/C(=C4\C(=O)c5ccccc5[C@]4(O)c4ccc(-c5ccc(CCCCCCCC)cc5)cc4)C(=O)c4ccccc43)cc2)cc1.
What is the InChIKey of (2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one?
The InChIKey is YZNJQRXMVCPDQY-FNKPORJMSA-N. The full InChI is InChI=1S/C58H60O4/c1-3-5-7-9-11-13-19-41-25-29-43(30-26-41)45-33-37-47(38-34-45)57(61)51-23-17-15-21-49(51)55(59)53(57)54-56(60)50-22-16-18-24-52(50)58(54,62)48-39-35-46(36-40-48)44-31-27-42(28-32-44)20-14-12-10-8-6-4-2/h15-18,21-40,61-62H,3-14,19-20H2,1-2H3/b54-53+/t57-,58-/m1/s1.
What are the key properties of (2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one?
(2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one has a molecular weight of 821.11 g/mol, XLogP of 13.69, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one is sourced from PubChem (CID 102083462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).