triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate

C33H41NO8 — CID 59987232

IUPACtriethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate
SMILESCCOC(=O)C(CCCCCCCNC(=O)OCc1c2ccccc2cc2ccccc12)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C33H41NO8/c1-4-39-29(35)33(30(36)40-5-2,31(37)41-6-3)20-14-8-7-9-15-21-34-32(38)42-23-28-26-18-12-10-16-24(26)22-25-17-11-13-19-27(25)28/h10-13,16-19,22H,4-9,14-15,20-21,23H2,1-3H3,(H,34,38)
InChIKeyMRLOVBHDBBUWGV-UHFFFAOYSA-N
MW579.69 g/mol
LogP6.24
Rot. Bonds16

About triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate

triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate (PubChem CID 59987232) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametriethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate
PubChem CID59987232
Molecular FormulaC33H41NO8
Molecular Weight579.69 g/mol
Exact Mass579.28
IUPAC Nametriethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate
SMILESCCOC(=O)C(CCCCCCCNC(=O)OCc1c2ccccc2cc2ccccc12)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C33H41NO8/c1-4-39-29(35)33(30(36)40-5-2,31(37)41-6-3)20-14-8-7-9-15-21-34-32(38)42-23-28-26-18-12-10-16-24(26)22-25-17-11-13-19-27(25)28/h10-13,16-19,22H,4-9,14-15,20-21,23H2,1-3H3,(H,34,38)
InChIKeyMRLOVBHDBBUWGV-UHFFFAOYSA-N
XLogP6.24
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate
CID 59722402
23-[3-[6-(anthracen-9-ylmethoxycarbonylamino)hexylamino]-3-oxopropyl]-14-[9,9-bis(3-carboxypropyl)-12-hydroxydodecyl]-23-[21-carboxy-9,9-bis[12-carboxy-9,9-bis(3-carboxypropyl)dodecyl]-18,18-bis(3-carboxypropyl)henicosyl]-14,32,32-tris[12-carboxy-9,9-bis(3-carboxypropyl)dodecyl]-5,5,42,42-tetrakis(3-carboxypropyl)hexatetracontanedioic acid;formaldehyde
CID 161205541
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707
sodium;2-[9-(anthracen-9-ylmethoxycarbonylamino)-2,2-bis[2-(4-methylphenyl)sulfonyloxyethoxymethyl]nonoxy]ethyl 4-methylbenzenesulfonate;anthracen-9-ylmethyl N-[8-[[3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-7-hydroxy-6,6-bis(hydroxymethyl)-4-oxoheptoxy]methyl]-8-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3,3-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-4-oxobutoxy]methyl]-9-[5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-bis[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-oxopentoxy]nonyl]carbamate;methane;triethyl 3-[9-(anthracen-9-ylmethoxycarbonylamino)-2,2-bis[[4-ethoxy-3,3-bis(ethoxycarbonyl)-4-oxobutoxy]methyl]nonoxy]propane-1,1,1-tricarboxylate;trimethyl methanetricarboxylate
CID 161254238
anthracen-9-ylmethyl N-(4-trichlorosilylbutyl)carbamate;anthracen-9-ylmethyl N-[4-tris(prop-2-enyl)silylbutyl]carbamate;but-1-ene;methane
CID 161171718
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
anthracen-9-ylmethyl acetate
CID 27876
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate
CID 102371145
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
anthracen-9-ylmethyl N-[6-[[16-hydroxy-4,4-bis[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-13,13-bis(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate;anthracen-9-ylmethyl N-[6-[[16-phenylmethoxy-4-[12-phenylmethoxy-9,9-bis(3-phenylmethoxypropyl)dodec-4-ynyl]-4-[11-phenylmethoxy-8,8-bis(3-phenylmethoxypropyl)undec-3-ynyl]-13,13-bis(3-phenylmethoxypropyl)hexadec-8-ynoyl]amino]hexyl]carbamate;methane
CID 161442022
tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate
CID 11385381

Frequently Asked Questions

What is the IUPAC name of triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate?
The IUPAC name of triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate (CID 59987232) is triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate.
What is the SMILES notation for triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate?
The canonical SMILES for triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate is CCOC(=O)C(CCCCCCCNC(=O)OCc1c2ccccc2cc2ccccc12)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate?
The InChIKey is MRLOVBHDBBUWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO8/c1-4-39-29(35)33(30(36)40-5-2,31(37)41-6-3)20-14-8-7-9-15-21-34-32(38)42-23-28-26-18-12-10-16-24(26)22-25-17-11-13-19-27(25)28/h10-13,16-19,22H,4-9,14-15,20-21,23H2,1-3H3,(H,34,38).
What are the key properties of triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate?
triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate has a molecular weight of 579.69 g/mol, XLogP of 6.24, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate is sourced from PubChem (CID 59987232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).