butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate

C39H42N10O6 — CID 15983367

IUPACbutyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC2=NC3=NC(Nc4ccc(C(=O)OCCCC)cc4)=NC4=NC(Nc5ccc(C(=O)OCCCC)cc5)=NC(=N2)N34)cc1
InChIInChI=1S/C39H42N10O6/c1-4-7-22-53-31(50)25-10-16-28(17-11-25)40-34-43-37-45-35(41-29-18-12-26(13-19-29)32(51)54-23-8-5-2)47-39-48-36(46-38(44-34)49(37)39)42-30-20-14-27(15-21-30)33(52)55-24-9-6-3/h10-21H,4-9,22-24H2,1-3H3,(H3,40,41,42,43,44,45,46,47,48)
InChIKeyAIFAZTXYFATYDN-UHFFFAOYSA-N
MW746.83 g/mol
LogP6.67
Rot. Bonds15

About butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate

butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate (PubChem CID 15983367) has the molecular formula C39H42N10O6 and a molecular weight of 746.83 g/mol. Its IUPAC name is butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
PubChem CID15983367
Molecular FormulaC39H42N10O6
Molecular Weight746.83 g/mol
Exact Mass746.33
IUPAC Namebutyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC2=NC3=NC(Nc4ccc(C(=O)OCCCC)cc4)=NC4=NC(Nc5ccc(C(=O)OCCCC)cc5)=NC(=N2)N34)cc1
InChIInChI=1S/C39H42N10O6/c1-4-7-22-53-31(50)25-10-16-28(17-11-25)40-34-43-37-45-35(41-29-18-12-26(13-19-29)32(51)54-23-8-5-2)47-39-48-36(46-38(44-34)49(37)39)42-30-20-14-27(15-21-30)33(52)55-24-9-6-3/h10-21H,4-9,22-24H2,1-3H3,(H3,40,41,42,43,44,45,46,47,48)
InChIKeyAIFAZTXYFATYDN-UHFFFAOYSA-N
XLogP6.67
TPSA192.39 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.83
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate with MolForge

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Related Compounds

hexadecan-7-yl 4-[[7,11-bis(4-hexadecan-7-yloxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
CID 87495176
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
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2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
CID 15981946
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azane;butyl 4-aminobenzoate
CID 175088613
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ditetradecyl benzene-1,4-dicarboxylate
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4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[(2-methoxyacetyl)amino]benzoate
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butyl 4-(decanoylamino)benzoate
CID 3404776

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?
The IUPAC name of butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate (CID 15983367) is butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate.
What is the SMILES notation for butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?
The canonical SMILES for butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate is CCCCOC(=O)c1ccc(NC2=NC3=NC(Nc4ccc(C(=O)OCCCC)cc4)=NC4=NC(Nc5ccc(C(=O)OCCCC)cc5)=NC(=N2)N34)cc1.
What is the InChIKey of butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?
The InChIKey is AIFAZTXYFATYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N10O6/c1-4-7-22-53-31(50)25-10-16-28(17-11-25)40-34-43-37-45-35(41-29-18-12-26(13-19-29)32(51)54-23-8-5-2)47-39-48-36(46-38(44-34)49(37)39)42-30-20-14-27(15-21-30)33(52)55-24-9-6-3/h10-21H,4-9,22-24H2,1-3H3,(H3,40,41,42,43,44,45,46,47,48).
What are the key properties of butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?
butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate has a molecular weight of 746.83 g/mol, XLogP of 6.67, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate is sourced from PubChem (CID 15983367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).