4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid

C36H24N2O12 — CID 3098477

IUPAC4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid
SMILESO=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1
InChIInChI=1S/C36H24N2O12/c39-31(37-21-3-1-5-23(15-21)49-25-11-13-27(33(41)42)29(17-25)35(45)46)19-7-9-20(10-8-19)32(40)38-22-4-2-6-24(16-22)50-26-12-14-28(34(43)44)30(18-26)36(47)48/h1-18H,(H,37,39)(H,38,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyUHRNZQCNGDYVDZ-UHFFFAOYSA-N
MW676.59 g/mol
LogP6.57
Rot. Bonds12

About 4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid

4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid (PubChem CID 3098477) has the molecular formula C36H24N2O12 and a molecular weight of 676.59 g/mol. Its IUPAC name is 4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid
PubChem CID3098477
Molecular FormulaC36H24N2O12
Molecular Weight676.59 g/mol
Exact Mass676.13
IUPAC Name4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid
SMILESO=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1
InChIInChI=1S/C36H24N2O12/c39-31(37-21-3-1-5-23(15-21)49-25-11-13-27(33(41)42)29(17-25)35(45)46)19-7-9-20(10-8-19)32(40)38-22-4-2-6-24(16-22)50-26-12-14-28(34(43)44)30(18-26)36(47)48/h1-18H,(H,37,39)(H,38,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyUHRNZQCNGDYVDZ-UHFFFAOYSA-N
XLogP6.57
TPSA225.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.59
LogP ≤ 56.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid?
The IUPAC name of 4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid (CID 3098477) is 4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid is O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1.
What is the InChIKey of 4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid?
The InChIKey is UHRNZQCNGDYVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O12/c39-31(37-21-3-1-5-23(15-21)49-25-11-13-27(33(41)42)29(17-25)35(45)46)19-7-9-20(10-8-19)32(40)38-22-4-2-6-24(16-22)50-26-12-14-28(34(43)44)30(18-26)36(47)48/h1-18H,(H,37,39)(H,38,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid?
4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid has a molecular weight of 676.59 g/mol, XLogP of 6.57, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[[3-(3,4-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]phthalic acid is sourced from PubChem (CID 3098477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).