[4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate

C73H82N2O8 — CID 176786543

IUPAC[4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate
SMILESCCCCc1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(Nc4ccc(OC(=O)c5ccc(CCCC)cc5)cc4)c2C3=O)cc1
InChIInChI=1S/C73H82N2O8/c1-5-9-13-47-17-25-51(26-18-47)53-31-39-58(40-32-53)81-63-45-61(74-56-35-23-50(24-36-56)16-12-8-4)65-67(69(63)76)72(79)66-62(75-57-37-43-60(44-38-57)83-73(80)55-29-21-49(22-30-55)15-11-7-3)46-64(70(77)68(66)71(65)78)82-59-41-33-54(34-42-59)52-27-19-48(20-28-52)14-10-6-2/h21-24,29-48,51-52,74-77H,5-20,25-28H2,1-4H3
InChIKeyHAUYGKWWAKUBQW-UHFFFAOYSA-N
MW1115.46 g/mol
LogP19.78
Rot. Bonds24

About [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate

[4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate (PubChem CID 176786543) has the molecular formula C73H82N2O8 and a molecular weight of 1115.46 g/mol. Its IUPAC name is [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate
PubChem CID176786543
Molecular FormulaC73H82N2O8
Molecular Weight1115.46 g/mol
Exact Mass1114.61
IUPAC Name[4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate
SMILESCCCCc1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(Nc4ccc(OC(=O)c5ccc(CCCC)cc5)cc4)c2C3=O)cc1
InChIInChI=1S/C73H82N2O8/c1-5-9-13-47-17-25-51(26-18-47)53-31-39-58(40-32-53)81-63-45-61(74-56-35-23-50(24-36-56)16-12-8-4)65-67(69(63)76)72(79)66-62(75-57-37-43-60(44-38-57)83-73(80)55-29-21-49(22-30-55)15-11-7-3)46-64(70(77)68(66)71(65)78)82-59-41-33-54(34-42-59)52-27-19-48(20-28-52)14-10-6-2/h21-24,29-48,51-52,74-77H,5-20,25-28H2,1-4H3
InChIKeyHAUYGKWWAKUBQW-UHFFFAOYSA-N
XLogP19.78
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.46
LogP ≤ 519.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate with MolForge

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Related Compounds

(4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate
CID 176786544
4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione
CID 172539118
2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 172539133
4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 170778624
4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione
CID 172539135
4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione
CID 172539125
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile
CID 172539122
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione
CID 172547669

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate?
The IUPAC name of [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate (CID 176786543) is [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate.
What is the SMILES notation for [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate?
The canonical SMILES for [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate is CCCCc1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(Nc4ccc(OC(=O)c5ccc(CCCC)cc5)cc4)c2C3=O)cc1.
What is the InChIKey of [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate?
The InChIKey is HAUYGKWWAKUBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H82N2O8/c1-5-9-13-47-17-25-51(26-18-47)53-31-39-58(40-32-53)81-63-45-61(74-56-35-23-50(24-36-56)16-12-8-4)65-67(69(63)76)72(79)66-62(75-57-37-43-60(44-38-57)83-73(80)55-29-21-49(22-30-55)15-11-7-3)46-64(70(77)68(66)71(65)78)82-59-41-33-54(34-42-59)52-27-19-48(20-28-52)14-10-6-2/h21-24,29-48,51-52,74-77H,5-20,25-28H2,1-4H3.
What are the key properties of [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate?
[4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate has a molecular weight of 1115.46 g/mol, XLogP of 19.78, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate is sourced from PubChem (CID 176786543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).