1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione

C41H39NO4S — CID 177280281

IUPAC1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione
SMILESCCCCOc1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Nc5ccc(CCCC)cc5)c3C4=O)cc2)cc1
InChIInChI=1S/C41H39NO4S/c1-3-5-9-28-14-18-30(19-15-28)42-36-12-7-10-34-38(36)40(43)35-11-8-13-37(39(35)41(34)44)47-33-24-22-32(23-25-33)46-27-29-16-20-31(21-17-29)45-26-6-4-2/h7-8,10-25,42H,3-6,9,26-27H2,1-2H3
InChIKeyOJSRIGFNOIVVRQ-UHFFFAOYSA-N
MW641.83 g/mol
LogP10.46
Rot. Bonds14

About 1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione

1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione (PubChem CID 177280281) has the molecular formula C41H39NO4S and a molecular weight of 641.83 g/mol. Its IUPAC name is 1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione
PubChem CID177280281
Molecular FormulaC41H39NO4S
Molecular Weight641.83 g/mol
Exact Mass641.26
IUPAC Name1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione
SMILESCCCCOc1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Nc5ccc(CCCC)cc5)c3C4=O)cc2)cc1
InChIInChI=1S/C41H39NO4S/c1-3-5-9-28-14-18-30(19-15-28)42-36-12-7-10-34-38(36)40(43)35-11-8-13-37(39(35)41(34)44)47-33-24-22-32(23-25-33)46-27-29-16-20-31(21-17-29)45-26-6-4-2/h7-8,10-25,42H,3-6,9,26-27H2,1-2H3
InChIKeyOJSRIGFNOIVVRQ-UHFFFAOYSA-N
XLogP10.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 510.46
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[4-[(4-tert-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-heptoxyanilino)anthracene-9,10-dione
CID 177280290
1-(4-butylphenyl)sulfanyl-5-[4-[(4-octylphenyl)methoxy]phenyl]sulfanylanthracene-9,10-dione
CID 171457849
1-[4-[(4-butylphenyl)methoxy]phenyl]sulfanyl-5-(4-tert-butylphenyl)sulfanylanthracene-9,10-dione
CID 171457841
1-[4-[[4-(butoxymethyl)phenyl]methoxy]phenyl]sulfanyl-5-(4-octylphenyl)sulfanylanthracene-9,10-dione
CID 171457868
1-(4-phenylmethoxyphenyl)sulfanyl-5-(4-propan-2-ylanilino)anthracene-9,10-dione
CID 177280300
1-(4-octoxyphenyl)sulfanyl-5-(4-phenylmethoxyphenyl)sulfanylanthracene-9,10-dione
CID 171457832
1,8-bis(4-dodecylanilino)anthracene-9,10-dione
CID 5463778
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate
CID 163586130
1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 59690980
1,8-bis(4-methoxyanilino)anthracene-9,10-dione
CID 22756934

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione?
The IUPAC name of 1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione (CID 177280281) is 1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione?
The canonical SMILES for 1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione is CCCCOc1ccc(COc2ccc(Sc3cccc4c3C(=O)c3cccc(Nc5ccc(CCCC)cc5)c3C4=O)cc2)cc1.
What is the InChIKey of 1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione?
The InChIKey is OJSRIGFNOIVVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39NO4S/c1-3-5-9-28-14-18-30(19-15-28)42-36-12-7-10-34-38(36)40(43)35-11-8-13-37(39(35)41(34)44)47-33-24-22-32(23-25-33)46-27-29-16-20-31(21-17-29)45-26-6-4-2/h7-8,10-25,42H,3-6,9,26-27H2,1-2H3.
What are the key properties of 1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione?
1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione has a molecular weight of 641.83 g/mol, XLogP of 10.46, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-butoxyphenyl)methoxy]phenyl]sulfanyl-5-(4-butylanilino)anthracene-9,10-dione is sourced from PubChem (CID 177280281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).