[3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate

C38H38O10S2 — CID 23389888

IUPAC[3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate
SMILESC=CC(=O)OC(COC(=O)c1cccs1)COc1c(C)cc(-c2cc(C)c(OCC(COC(=O)c3cccs3)OC(=O)C=C)c(C)c2)cc1C
InChIInChI=1S/C38H38O10S2/c1-7-33(39)47-29(21-45-37(41)31-11-9-13-49-31)19-43-35-23(3)15-27(16-24(35)4)28-17-25(5)36(26(6)18-28)44-20-30(48-34(40)8-2)22-46-38(42)32-12-10-14-50-32/h7-18,29-30H,1-2,19-22H2,3-6H3
InChIKeyRLXANCRIKHIGSU-UHFFFAOYSA-N
MW718.85 g/mol
LogP7.38
Rot. Bonds17

About [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate

[3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate (PubChem CID 23389888) has the molecular formula C38H38O10S2 and a molecular weight of 718.85 g/mol. Its IUPAC name is [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate
PubChem CID23389888
Molecular FormulaC38H38O10S2
Molecular Weight718.85 g/mol
Exact Mass718.19
IUPAC Name[3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate
SMILESC=CC(=O)OC(COC(=O)c1cccs1)COc1c(C)cc(-c2cc(C)c(OCC(COC(=O)c3cccs3)OC(=O)C=C)c(C)c2)cc1C
InChIInChI=1S/C38H38O10S2/c1-7-33(39)47-29(21-45-37(41)31-11-9-13-49-31)19-43-35-23(3)15-27(16-24(35)4)28-17-25(5)36(26(6)18-28)44-20-30(48-34(40)8-2)22-46-38(42)32-12-10-14-50-32/h7-18,29-30H,1-2,19-22H2,3-6H3
InChIKeyRLXANCRIKHIGSU-UHFFFAOYSA-N
XLogP7.38
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate with MolForge

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Related Compounds

1,3-diaminopropan-2-yl thiophene-2-carboxylate
CID 139769696
1-aminopropan-2-yl thiophene-2-carboxylate
CID 175287982
2,3-dichloropropyl thiophene-2-carboxylate
CID 102162681
[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23111038
aminomethyl thiophene-2-carboxylate
CID 142796710
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
4-(4-chloro-2,6-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 63567072
bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate
CID 91598090
[2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 159139880
[2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 1218644
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate?
The IUPAC name of [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate (CID 23389888) is [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate is C=CC(=O)OC(COC(=O)c1cccs1)COc1c(C)cc(-c2cc(C)c(OCC(COC(=O)c3cccs3)OC(=O)C=C)c(C)c2)cc1C.
What is the InChIKey of [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate?
The InChIKey is RLXANCRIKHIGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O10S2/c1-7-33(39)47-29(21-45-37(41)31-11-9-13-49-31)19-43-35-23(3)15-27(16-24(35)4)28-17-25(5)36(26(6)18-28)44-20-30(48-34(40)8-2)22-46-38(42)32-12-10-14-50-32/h7-18,29-30H,1-2,19-22H2,3-6H3.
What are the key properties of [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate?
[3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate has a molecular weight of 718.85 g/mol, XLogP of 7.38, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate is sourced from PubChem (CID 23389888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).