ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate

C27H28O4S — CID 135979317

IUPACethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C(=S)c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C27H28O4S/c1-2-30-26(29)11-7-4-8-18-31-23-16-17-24(25(28)19-23)27(32)22-14-12-21(13-15-22)20-9-5-3-6-10-20/h3,5-6,9-10,12-17,19,28H,2,4,7-8,11,18H2,1H3
InChIKeyFRADPVVYGOKLDV-UHFFFAOYSA-N
MW448.58 g/mol
LogP6.33
Rot. Bonds11

About ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate

ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate (PubChem CID 135979317) has the molecular formula C27H28O4S and a molecular weight of 448.58 g/mol. Its IUPAC name is ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate
PubChem CID135979317
Molecular FormulaC27H28O4S
Molecular Weight448.58 g/mol
Exact Mass448.17
IUPAC Nameethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C(=S)c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C27H28O4S/c1-2-30-26(29)11-7-4-8-18-31-23-16-17-24(25(28)19-23)27(32)22-14-12-21(13-15-22)20-9-5-3-6-10-20/h3,5-6,9-10,12-17,19,28H,2,4,7-8,11,18H2,1H3
InChIKeyFRADPVVYGOKLDV-UHFFFAOYSA-N
XLogP6.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
bis[2-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] decanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] hexanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] octanedioate
CID 158563004
butyl 4-[3-hydroxy-4-[4-[4-(hydroxymethyl)phenyl]benzoyl]phenoxy]butanoate
CID 71221539
3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid
CID 19921943
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
ethyl 3-[3-(4-hydroxyphenyl)phenoxy]propanoate
CID 174425410
2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
CID 166903614

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate (CID 135979317) is ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccc(C(=S)c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate?
The InChIKey is FRADPVVYGOKLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4S/c1-2-30-26(29)11-7-4-8-18-31-23-16-17-24(25(28)19-23)27(32)22-14-12-21(13-15-22)20-9-5-3-6-10-20/h3,5-6,9-10,12-17,19,28H,2,4,7-8,11,18H2,1H3.
What are the key properties of ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate?
ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate has a molecular weight of 448.58 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate is sourced from PubChem (CID 135979317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).