2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid

C40H32N2O6 — CID 102587627

IUPAC2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OCC(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H32N2O6/c43-39(44)27-47-37-23-19-35(20-24-37)41(31-7-3-1-4-8-31)33-15-11-29(12-16-33)30-13-17-34(18-14-30)42(32-9-5-2-6-10-32)36-21-25-38(26-22-36)48-28-40(45)46/h1-26H,27-28H2,(H,43,44)(H,45,46)
InChIKeySQFMSIVMGIIUDR-UHFFFAOYSA-N
MW636.70 g/mol
LogP9.22
Rot. Bonds13

About 2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid

2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid (PubChem CID 102587627) has the molecular formula C40H32N2O6 and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid
PubChem CID102587627
Molecular FormulaC40H32N2O6
Molecular Weight636.70 g/mol
Exact Mass636.23
IUPAC Name2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OCC(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H32N2O6/c43-39(44)27-47-37-23-19-35(20-24-37)41(31-7-3-1-4-8-31)33-15-11-29(12-16-33)30-13-17-34(18-14-30)42(32-9-5-2-6-10-32)36-21-25-38(26-22-36)48-28-40(45)46/h1-26H,27-28H2,(H,43,44)(H,45,46)
InChIKeySQFMSIVMGIIUDR-UHFFFAOYSA-N
XLogP9.22
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid?
The IUPAC name of 2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid (CID 102587627) is 2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid is O=C(O)COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OCC(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid?
The InChIKey is SQFMSIVMGIIUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O6/c43-39(44)27-47-37-23-19-35(20-24-37)41(31-7-3-1-4-8-31)33-15-11-29(12-16-33)30-13-17-34(18-14-30)42(32-9-5-2-6-10-32)36-21-25-38(26-22-36)48-28-40(45)46/h1-26H,27-28H2,(H,43,44)(H,45,46).
What are the key properties of 2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid?
2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid has a molecular weight of 636.70 g/mol, XLogP of 9.22, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid is sourced from PubChem (CID 102587627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).