[4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate

C62H66N2O6 — CID 6303044

IUPAC[4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCCc1ccc(C(=O)Nc2cc(C(=O)Oc3ccc(/C=C/c4ccc(CCCC)cc4)c(C)c3)c(NC(=O)c3ccc(CCCCCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C62H66N2O6/c1-5-8-11-13-15-20-44-29-34-48(35-30-44)60(67)63-54-41-53(62(69)70-50-39-38-47(42(4)40-50)33-28-46-26-24-43(25-27-46)19-10-7-3)57(56-55(54)58(65)51-22-17-18-23-52(51)59(56)66)64-61(68)49-36-31-45(32-37-49)21-16-14-12-9-6-2/h17-18,22-41H,5-16,19-21H2,1-4H3,(H,63,67)(H,64,68)/b33-28+
InChIKeyLJQUCLFXSYFGMW-PJJLUWSFSA-N
MW935.22 g/mol
LogP15.03
Rot. Bonds23

About [4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate

[4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate (PubChem CID 6303044) has the molecular formula C62H66N2O6 and a molecular weight of 935.22 g/mol. Its IUPAC name is [4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate
PubChem CID6303044
Molecular FormulaC62H66N2O6
Molecular Weight935.22 g/mol
Exact Mass934.49
IUPAC Name[4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCCc1ccc(C(=O)Nc2cc(C(=O)Oc3ccc(/C=C/c4ccc(CCCC)cc4)c(C)c3)c(NC(=O)c3ccc(CCCCCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C62H66N2O6/c1-5-8-11-13-15-20-44-29-34-48(35-30-44)60(67)63-54-41-53(62(69)70-50-39-38-47(42(4)40-50)33-28-46-26-24-43(25-27-46)19-10-7-3)57(56-55(54)58(65)51-22-17-18-23-52(51)59(56)66)64-61(68)49-36-31-45(32-37-49)21-16-14-12-9-6-2/h17-18,22-41H,5-16,19-21H2,1-4H3,(H,63,67)(H,64,68)/b33-28+
InChIKeyLJQUCLFXSYFGMW-PJJLUWSFSA-N
XLogP15.03
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.22
LogP ≤ 515.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 90068744
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
CID 3089345
N-(9,10-dioxo-4-piperidin-1-ylanthracen-1-yl)-4-heptylbenzamide
CID 154281218
butyl 4-[[4-[(4-butoxycarbonylbenzoyl)amino]-9,10-dioxoanthracen-1-yl]carbamoyl]benzoate
CID 6144251
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742
naphthalen-2-yl 4-butylbenzoate
CID 532284
butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926756
bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 100942590
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide
CID 102093473
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
[4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate
CID 139659274
phenyl 4-octadecylbenzoate
CID 23321542

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate (CID 6303044) is [4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate is CCCCCCCc1ccc(C(=O)Nc2cc(C(=O)Oc3ccc(/C=C/c4ccc(CCCC)cc4)c(C)c3)c(NC(=O)c3ccc(CCCCCCC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is LJQUCLFXSYFGMW-PJJLUWSFSA-N. The full InChI is InChI=1S/C62H66N2O6/c1-5-8-11-13-15-20-44-29-34-48(35-30-44)60(67)63-54-41-53(62(69)70-50-39-38-47(42(4)40-50)33-28-46-26-24-43(25-27-46)19-10-7-3)57(56-55(54)58(65)51-22-17-18-23-52(51)59(56)66)64-61(68)49-36-31-45(32-37-49)21-16-14-12-9-6-2/h17-18,22-41H,5-16,19-21H2,1-4H3,(H,63,67)(H,64,68)/b33-28+.
What are the key properties of [4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate?
[4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 935.22 g/mol, XLogP of 15.03, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 6303044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).