2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid

C43H40N2O11 — CID 20733176

IUPAC2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid
SMILESC#COc1ccc(C(=O)O)c(C(=O)Nc2ccc(OCC(C)(C)COc3ccc(NOCc4cc(OCCOc5ccccc5)ccc4C(=O)O)cc3)cc2)c1
InChIInChI=1S/C43H40N2O11/c1-4-51-36-19-21-38(42(49)50)39(25-36)40(46)44-30-10-14-33(15-11-30)54-27-43(2,3)28-55-34-16-12-31(13-17-34)45-56-26-29-24-35(18-20-37(29)41(47)48)53-23-22-52-32-8-6-5-7-9-32/h1,5-21,24-25,45H,22-23,26-28H2,2-3H3,(H,44,46)(H,47,48)(H,49,50)
InChIKeyNXBWYORYFHWCPE-UHFFFAOYSA-N
MW760.80 g/mol
LogP7.79
Rot. Bonds20

About 2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid

2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid (PubChem CID 20733176) has the molecular formula C43H40N2O11 and a molecular weight of 760.80 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid
PubChem CID20733176
Molecular FormulaC43H40N2O11
Molecular Weight760.80 g/mol
Exact Mass760.26
IUPAC Name2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid
SMILESC#COc1ccc(C(=O)O)c(C(=O)Nc2ccc(OCC(C)(C)COc3ccc(NOCc4cc(OCCOc5ccccc5)ccc4C(=O)O)cc3)cc2)c1
InChIInChI=1S/C43H40N2O11/c1-4-51-36-19-21-38(42(49)50)39(25-36)40(46)44-30-10-14-33(15-11-30)54-27-43(2,3)28-55-34-16-12-31(13-17-34)45-56-26-29-24-35(18-20-37(29)41(47)48)53-23-22-52-32-8-6-5-7-9-32/h1,5-21,24-25,45H,22-23,26-28H2,2-3H3,(H,44,46)(H,47,48)(H,49,50)
InChIKeyNXBWYORYFHWCPE-UHFFFAOYSA-N
XLogP7.79
TPSA171.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.80
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid?
The IUPAC name of 2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid (CID 20733176) is 2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid.
What is the SMILES notation for 2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid?
The canonical SMILES for 2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid is C#COc1ccc(C(=O)O)c(C(=O)Nc2ccc(OCC(C)(C)COc3ccc(NOCc4cc(OCCOc5ccccc5)ccc4C(=O)O)cc3)cc2)c1.
What is the InChIKey of 2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid?
The InChIKey is NXBWYORYFHWCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N2O11/c1-4-51-36-19-21-38(42(49)50)39(25-36)40(46)44-30-10-14-33(15-11-30)54-27-43(2,3)28-55-34-16-12-31(13-17-34)45-56-26-29-24-35(18-20-37(29)41(47)48)53-23-22-52-32-8-6-5-7-9-32/h1,5-21,24-25,45H,22-23,26-28H2,2-3H3,(H,44,46)(H,47,48)(H,49,50).
What are the key properties of 2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid?
2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid has a molecular weight of 760.80 g/mol, XLogP of 7.79, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[(2-carboxy-5-ethynoxybenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-(2-phenoxyethoxy)benzoic acid is sourced from PubChem (CID 20733176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).