1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene

C46H70O4S — CID 59819529

IUPAC1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
SMILESCCCCCCCCCCCCSCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OCCCCCCCCCC
InChIInChI=1S/C46H70O4S/c1-5-7-9-11-13-15-16-18-20-25-37-51-39-45(49-36-24-19-17-14-12-10-8-6-2)38-50-46(40-26-22-21-23-27-40,41-28-32-43(47-3)33-29-41)42-30-34-44(48-4)35-31-42/h21-23,26-35,45H,5-20,24-25,36-39H2,1-4H3
InChIKeyNCFTVXDDMVCCPN-UHFFFAOYSA-N
MW719.13 g/mol
LogP13.19
Rot. Bonds31

About 1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene

1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene (PubChem CID 59819529) has the molecular formula C46H70O4S and a molecular weight of 719.13 g/mol. Its IUPAC name is 1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
PubChem CID59819529
Molecular FormulaC46H70O4S
Molecular Weight719.13 g/mol
Exact Mass718.50
IUPAC Name1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
SMILESCCCCCCCCCCCCSCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OCCCCCCCCCC
InChIInChI=1S/C46H70O4S/c1-5-7-9-11-13-15-16-18-20-25-37-51-39-45(49-36-24-19-17-14-12-10-8-6-2)38-50-46(40-26-22-21-23-27-40,41-28-32-43(47-3)33-29-41)42-30-34-44(48-4)35-31-42/h21-23,26-35,45H,5-20,24-25,36-39H2,1-4H3
InChIKeyNCFTVXDDMVCCPN-UHFFFAOYSA-N
XLogP13.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.13
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 139633696
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol
CID 10051358
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
N-(2-nonadecoxy-3-trityloxypropyl)octadecanamide
CID 10876654
N-(2-nonoxy-3-trityloxypropyl)tetradecanamide
CID 10941402
N-(2-pentoxy-3-trityloxypropyl)dodecanamide
CID 11093112
N-(2-heptoxy-3-trityloxypropyl)dodecanamide
CID 11734758

Frequently Asked Questions

What is the IUPAC name of 1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The IUPAC name of 1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene (CID 59819529) is 1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The canonical SMILES for 1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene is CCCCCCCCCCCCSCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OCCCCCCCCCC.
What is the InChIKey of 1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The InChIKey is NCFTVXDDMVCCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70O4S/c1-5-7-9-11-13-15-16-18-20-25-37-51-39-45(49-36-24-19-17-14-12-10-8-6-2)38-50-46(40-26-22-21-23-27-40,41-28-32-43(47-3)33-29-41)42-30-34-44(48-4)35-31-42/h21-23,26-35,45H,5-20,24-25,36-39H2,1-4H3.
What are the key properties of 1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene has a molecular weight of 719.13 g/mol, XLogP of 13.19, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene is sourced from PubChem (CID 59819529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).