(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate

C37H38N2O4 — CID 90068744

IUPAC(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCc1ccc(Nc2cc(C(=O)Oc3ccc(CCCC)cc3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C37H38N2O4/c1-3-5-7-8-12-25-15-19-26(20-16-25)39-31-23-30(37(42)43-27-21-17-24(18-22-27)11-6-4-2)34(38)33-32(31)35(40)28-13-9-10-14-29(28)36(33)41/h9-10,13-23,39H,3-8,11-12,38H2,1-2H3
InChIKeyRBIOSDDGXKFPRU-UHFFFAOYSA-N
MW574.72 g/mol
LogP8.47
Rot. Bonds12

About (4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate

(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate (PubChem CID 90068744) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is (4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
PubChem CID90068744
Molecular FormulaC37H38N2O4
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Name(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCc1ccc(Nc2cc(C(=O)Oc3ccc(CCCC)cc3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C37H38N2O4/c1-3-5-7-8-12-25-15-19-26(20-16-25)39-31-23-30(37(42)43-27-21-17-24(18-22-27)11-6-4-2)34(38)33-32(31)35(40)28-13-9-10-14-29(28)36(33)41/h9-10,13-23,39H,3-8,11-12,38H2,1-2H3
InChIKeyRBIOSDDGXKFPRU-UHFFFAOYSA-N
XLogP8.47
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 14149643
[4-[(E)-2-(4-butylphenyl)ethenyl]-3-methylphenyl] 1,4-bis[(4-heptylbenzoyl)amino]-9,10-dioxoanthracene-2-carboxylate
CID 6303044
4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
CID 3019955
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate
CID 18635899
1,8-bis(4-dodecylanilino)anthracene-9,10-dione
CID 5463778
4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione
CID 172547669
5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
CID 59079121
2-(4-decylanilino)benzoic acid
CID 44539112
(4-pentylphenyl) 2-propylbenzoate
CID 135341256
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate (CID 90068744) is (4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate is CCCCCCc1ccc(Nc2cc(C(=O)Oc3ccc(CCCC)cc3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is RBIOSDDGXKFPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-3-5-7-8-12-25-15-19-26(20-16-25)39-31-23-30(37(42)43-27-21-17-24(18-22-27)11-6-4-2)34(38)33-32(31)35(40)28-13-9-10-14-29(28)36(33)41/h9-10,13-23,39H,3-8,11-12,38H2,1-2H3.
What are the key properties of (4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate?
(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 8.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 90068744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).