bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate

C44H42N4O8 — CID 18996638

IUPACbis[2,3-bis(4-methoxyanilino)phenyl] butanedioate
SMILESCOc1ccc(Nc2cccc(OC(=O)CCC(=O)Oc3cccc(Nc4ccc(OC)cc4)c3Nc3ccc(OC)cc3)c2Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C44H42N4O8/c1-51-33-19-11-29(12-20-33)45-37-7-5-9-39(43(37)47-31-15-23-35(53-3)24-16-31)55-41(49)27-28-42(50)56-40-10-6-8-38(46-30-13-21-34(52-2)22-14-30)44(40)48-32-17-25-36(54-4)26-18-32/h5-26,45-48H,27-28H2,1-4H3
InChIKeyPAHFQXPPSBVMKL-UHFFFAOYSA-N
MW754.84 g/mol
LogP9.99
Rot. Bonds17

About bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate

bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate (PubChem CID 18996638) has the molecular formula C44H42N4O8 and a molecular weight of 754.84 g/mol. Its IUPAC name is bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate.

Molecular Properties

Compound Namebis[2,3-bis(4-methoxyanilino)phenyl] butanedioate
PubChem CID18996638
Molecular FormulaC44H42N4O8
Molecular Weight754.84 g/mol
Exact Mass754.30
IUPAC Namebis[2,3-bis(4-methoxyanilino)phenyl] butanedioate
SMILESCOc1ccc(Nc2cccc(OC(=O)CCC(=O)Oc3cccc(Nc4ccc(OC)cc4)c3Nc3ccc(OC)cc3)c2Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C44H42N4O8/c1-51-33-19-11-29(12-20-33)45-37-7-5-9-39(43(37)47-31-15-23-35(53-3)24-16-31)55-41(49)27-28-42(50)56-40-10-6-8-38(46-30-13-21-34(52-2)22-14-30)44(40)48-32-17-25-36(54-4)26-18-32/h5-26,45-48H,27-28H2,1-4H3
InChIKeyPAHFQXPPSBVMKL-UHFFFAOYSA-N
XLogP9.99
TPSA137.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.84
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[2-(4-methoxyanilino)phenyl]methanone
CID 141301142
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
propan-2-yl 2-(4-methoxyanilino)benzoate
CID 54153670
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
(2R)-2-[4-(2-methoxyanilino)anilino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7777360
2-(4-methoxyanilino)-3-methylbenzoic acid
CID 174942223
2-[2-[2-(4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)aniline
CID 90151027
2,5-bis(4-methoxyanilino)terephthalic acid
CID 3084837
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
N-(4-methoxyphenyl)-2-methylsulfanylpyridin-3-amine
CID 53355224

Frequently Asked Questions

What is the IUPAC name of bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate?
The IUPAC name of bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate (CID 18996638) is bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate.
What is the SMILES notation for bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate?
The canonical SMILES for bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate is COc1ccc(Nc2cccc(OC(=O)CCC(=O)Oc3cccc(Nc4ccc(OC)cc4)c3Nc3ccc(OC)cc3)c2Nc2ccc(OC)cc2)cc1.
What is the InChIKey of bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate?
The InChIKey is PAHFQXPPSBVMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O8/c1-51-33-19-11-29(12-20-33)45-37-7-5-9-39(43(37)47-31-15-23-35(53-3)24-16-31)55-41(49)27-28-42(50)56-40-10-6-8-38(46-30-13-21-34(52-2)22-14-30)44(40)48-32-17-25-36(54-4)26-18-32/h5-26,45-48H,27-28H2,1-4H3.
What are the key properties of bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate?
bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate has a molecular weight of 754.84 g/mol, XLogP of 9.99, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3-bis(4-methoxyanilino)phenyl] butanedioate is sourced from PubChem (CID 18996638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).