3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid

C47H56O10 — CID 70436047

IUPAC3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid
SMILESCC(C)Cc1cc(C(C)(C)c2cc(CC(C)C)c(Oc3cccc(C(=O)O)c3C(=O)O)c(CC(C)C)c2)cc(CC(C)C)c1Oc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C47H56O10/c1-25(2)17-29-21-33(22-30(18-26(3)4)41(29)56-37-15-11-13-35(43(48)49)39(37)45(52)53)47(9,10)34-23-31(19-27(5)6)42(32(24-34)20-28(7)8)57-38-16-12-14-36(44(50)51)40(38)46(54)55/h11-16,21-28H,17-20H2,1-10H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyULUBLHUKFGNOML-UHFFFAOYSA-N
MW780.95 g/mol
LogP11.18
Rot. Bonds18

About 3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid

3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid (PubChem CID 70436047) has the molecular formula C47H56O10 and a molecular weight of 780.95 g/mol. Its IUPAC name is 3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid.

Molecular Properties

Compound Name3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid
PubChem CID70436047
Molecular FormulaC47H56O10
Molecular Weight780.95 g/mol
Exact Mass780.39
IUPAC Name3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid
SMILESCC(C)Cc1cc(C(C)(C)c2cc(CC(C)C)c(Oc3cccc(C(=O)O)c3C(=O)O)c(CC(C)C)c2)cc(CC(C)C)c1Oc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C47H56O10/c1-25(2)17-29-21-33(22-30(18-26(3)4)41(29)56-37-15-11-13-35(43(48)49)39(37)45(52)53)47(9,10)34-23-31(19-27(5)6)42(32(24-34)20-28(7)8)57-38-16-12-14-36(44(50)51)40(38)46(54)55/h11-16,21-28H,17-20H2,1-10H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyULUBLHUKFGNOML-UHFFFAOYSA-N
XLogP11.18
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 511.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,3-dicarboxyphenoxy)methoxy]phthalic acid
CID 166559177
3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid
CID 22156364
3-fluoro-2-(2-propan-2-ylphenoxy)benzoic acid
CID 62650459
3-(2-hydroxypropanoyl)phthalic acid
CID 122441279
3-dodecanoyloxyphthalic acid
CID 139623871
4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid
CID 88584873
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087
3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid
CID 150944657
2-(2,3-dicarboxyphenoxy)-2-oxoethane-1,1,1-tricarboxylic acid
CID 174868761
bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate
CID 139767424
3-[(3-methylphenyl)methoxy]phthalic acid
CID 66906397
3-[2-(2-hydroxypropoxy)propyl]phthalic acid
CID 139699680

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid?
The IUPAC name of 3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid (CID 70436047) is 3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid.
What is the SMILES notation for 3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid?
The canonical SMILES for 3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid is CC(C)Cc1cc(C(C)(C)c2cc(CC(C)C)c(Oc3cccc(C(=O)O)c3C(=O)O)c(CC(C)C)c2)cc(CC(C)C)c1Oc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid?
The InChIKey is ULUBLHUKFGNOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56O10/c1-25(2)17-29-21-33(22-30(18-26(3)4)41(29)56-37-15-11-13-35(43(48)49)39(37)45(52)53)47(9,10)34-23-31(19-27(5)6)42(32(24-34)20-28(7)8)57-38-16-12-14-36(44(50)51)40(38)46(54)55/h11-16,21-28H,17-20H2,1-10H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55).
What are the key properties of 3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid?
3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid has a molecular weight of 780.95 g/mol, XLogP of 11.18, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid is sourced from PubChem (CID 70436047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).