methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate

C26H26N2O6 — CID 20655642

IUPACmethyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate
SMILESCOCCCOc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C26H26N2O6/c1-32-16-3-17-34-23-14-12-19(13-15-23)18-4-6-20(7-5-18)24(29)27-28-25(30)21-8-10-22(11-9-21)26(31)33-2/h4-15H,3,16-17H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyTVIJBGVIMUSIJZ-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.63
Rot. Bonds9

About methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate

methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate (PubChem CID 20655642) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate
PubChem CID20655642
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Namemethyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate
SMILESCOCCCOc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C26H26N2O6/c1-32-16-3-17-34-23-14-12-19(13-15-23)18-4-6-20(7-5-18)24(29)27-28-25(30)21-8-10-22(11-9-21)26(31)33-2/h4-15H,3,16-17H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyTVIJBGVIMUSIJZ-UHFFFAOYSA-N
XLogP3.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
methyl 4-[[4-(2-methoxyethoxy)phenyl]carbamoyl]benzoate
CID 17178280
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415828
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
N'-(4-butoxybenzoyl)-4-ethoxybenzohydrazide
CID 7979581
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
methyl 4-(4-oxopentoxy)benzoate
CID 67943009

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate (CID 20655642) is methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate is COCCCOc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc(C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate?
The InChIKey is TVIJBGVIMUSIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-32-16-3-17-34-23-14-12-19(13-15-23)18-4-6-20(7-5-18)24(29)27-28-25(30)21-8-10-22(11-9-21)26(31)33-2/h4-15H,3,16-17H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate?
methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate has a molecular weight of 462.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 20655642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).