[2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate

C38H34F2O5S — CID 59342724

IUPAC[2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2c(F)cc(-c3ccc(Sc4ccc(O)c5c4C(=O)c4ccccc4C5=O)cc3)cc2F)CC1
InChIInChI=1S/C38H34F2O5S/c1-2-3-4-7-22-10-12-24(13-11-22)38(44)45-37-29(39)20-25(21-30(37)40)23-14-16-26(17-15-23)46-32-19-18-31(41)33-34(32)36(43)28-9-6-5-8-27(28)35(33)42/h5-6,8-9,14-22,24,41H,2-4,7,10-13H2,1H3
InChIKeyVMALWKCKVPNMDQ-UHFFFAOYSA-N
MW640.75 g/mol
LogP9.56
Rot. Bonds9

About [2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate

[2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 59342724) has the molecular formula C38H34F2O5S and a molecular weight of 640.75 g/mol. Its IUPAC name is [2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID59342724
Molecular FormulaC38H34F2O5S
Molecular Weight640.75 g/mol
Exact Mass640.21
IUPAC Name[2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2c(F)cc(-c3ccc(Sc4ccc(O)c5c4C(=O)c4ccccc4C5=O)cc3)cc2F)CC1
InChIInChI=1S/C38H34F2O5S/c1-2-3-4-7-22-10-12-24(13-11-22)38(44)45-37-29(39)20-25(21-30(37)40)23-14-16-26(17-15-23)46-32-19-18-31(41)33-34(32)36(43)28-9-6-5-8-27(28)35(33)42/h5-6,8-9,14-22,24,41H,2-4,7,10-13H2,1H3
InChIKeyVMALWKCKVPNMDQ-UHFFFAOYSA-N
XLogP9.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 59.56
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate (CID 59342724) is [2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2c(F)cc(-c3ccc(Sc4ccc(O)c5c4C(=O)c4ccccc4C5=O)cc3)cc2F)CC1.
What is the InChIKey of [2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is VMALWKCKVPNMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2O5S/c1-2-3-4-7-22-10-12-24(13-11-22)38(44)45-37-29(39)20-25(21-30(37)40)23-14-16-26(17-15-23)46-32-19-18-31(41)33-34(32)36(43)28-9-6-5-8-27(28)35(33)42/h5-6,8-9,14-22,24,41H,2-4,7,10-13H2,1H3.
What are the key properties of [2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate?
[2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 640.75 g/mol, XLogP of 9.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[4-(4-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylphenyl]phenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 59342724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).