butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate

C38H34N2O8 — CID 6144251

IUPACbutyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate
SMILESCCCCOC(=O)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(=O)OCCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C38H34N2O8/c1-3-5-21-47-37(45)25-15-11-23(12-16-25)35(43)39-29-19-20-30(32-31(29)33(41)27-9-7-8-10-28(27)34(32)42)40-36(44)24-13-17-26(18-14-24)38(46)48-22-6-4-2/h7-20H,3-6,21-22H2,1-2H3,(H,39,43)(H,40,44)
InChIKeyPZXDZRDSSHLSDM-UHFFFAOYSA-N
MW646.70 g/mol
LogP6.88
Rot. Bonds12

About butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate

butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate (PubChem CID 6144251) has the molecular formula C38H34N2O8 and a molecular weight of 646.70 g/mol. Its IUPAC name is butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate
PubChem CID6144251
Molecular FormulaC38H34N2O8
Molecular Weight646.70 g/mol
Exact Mass646.23
IUPAC Namebutyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate
SMILESCCCCOC(=O)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(=O)OCCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C38H34N2O8/c1-3-5-21-47-37(45)25-15-11-23(12-16-25)35(43)39-29-19-20-30(32-31(29)33(41)27-9-7-8-10-28(27)34(32)42)40-36(44)24-13-17-26(18-14-24)38(46)48-22-6-4-2/h7-20H,3-6,21-22H2,1-2H3,(H,39,43)(H,40,44)
InChIKeyPZXDZRDSSHLSDM-UHFFFAOYSA-N
XLogP6.88
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate with MolForge

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Related Compounds

N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide
CID 102093473
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
CID 3089345
pentyl 4-[(2-methoxyphenyl)carbamoyl]benzoate
CID 91735609
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
(111C)butyl benzoate
CID 11994383
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 7926949
propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415827
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate?
The IUPAC name of butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate (CID 6144251) is butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate.
What is the SMILES notation for butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate?
The canonical SMILES for butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate is CCCCOC(=O)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(=O)OCCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate?
The InChIKey is PZXDZRDSSHLSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O8/c1-3-5-21-47-37(45)25-15-11-23(12-16-25)35(43)39-29-19-20-30(32-31(29)33(41)27-9-7-8-10-28(27)34(32)42)40-36(44)24-13-17-26(18-14-24)38(46)48-22-6-4-2/h7-20H,3-6,21-22H2,1-2H3,(H,39,43)(H,40,44).
What are the key properties of butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate?
butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate has a molecular weight of 646.70 g/mol, XLogP of 6.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate is sourced from PubChem (CID 6144251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).