4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid

C48H46O10 — CID 67506666

IUPAC4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2-c2cc(C34CC5CC(CC(C5)C3)C4)ccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C48H46O10/c49-43(50)35-5-3-33(17-39(35)45(53)54)57-41-7-1-31(47-19-25-9-26(20-47)11-27(10-25)21-47)15-37(41)38-16-32(48-22-28-12-29(23-48)14-30(13-28)24-48)2-8-42(38)58-34-4-6-36(44(51)52)40(18-34)46(55)56/h1-8,15-18,25-30H,9-14,19-24H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyQUMHGBXZBIKHQB-UHFFFAOYSA-N
MW782.89 g/mol
LogP10.67
Rot. Bonds11

About 4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid

4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid (PubChem CID 67506666) has the molecular formula C48H46O10 and a molecular weight of 782.89 g/mol. Its IUPAC name is 4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid
PubChem CID67506666
Molecular FormulaC48H46O10
Molecular Weight782.89 g/mol
Exact Mass782.31
IUPAC Name4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2-c2cc(C34CC5CC(CC(C5)C3)C4)ccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C48H46O10/c49-43(50)35-5-3-33(17-39(35)45(53)54)57-41-7-1-31(47-19-25-9-26(20-47)11-27(10-25)21-47)15-37(41)38-16-32(48-22-28-12-29(23-48)14-30(13-28)24-48)2-8-42(38)58-34-4-6-36(44(51)52)40(18-34)46(55)56/h1-8,15-18,25-30H,9-14,19-24H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyQUMHGBXZBIKHQB-UHFFFAOYSA-N
XLogP10.67
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 510.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid?
The IUPAC name of 4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid (CID 67506666) is 4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid is O=C(O)c1ccc(Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2-c2cc(C34CC5CC(CC(C5)C3)C4)ccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid?
The InChIKey is QUMHGBXZBIKHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O10/c49-43(50)35-5-3-33(17-39(35)45(53)54)57-41-7-1-31(47-19-25-9-26(20-47)11-27(10-25)21-47)15-37(41)38-16-32(48-22-28-12-29(23-48)14-30(13-28)24-48)2-8-42(38)58-34-4-6-36(44(51)52)40(18-34)46(55)56/h1-8,15-18,25-30H,9-14,19-24H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56).
What are the key properties of 4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid?
4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid has a molecular weight of 782.89 g/mol, XLogP of 10.67, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid is sourced from PubChem (CID 67506666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).