[4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate

C35H40O6S — CID 90266091

IUPAC[4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
SMILESC=CC(=O)OCCCCSc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCC)cc3)cc2)cc1C
InChIInChI=1S/C35H40O6S/c1-4-6-7-8-9-12-27-13-18-30(19-14-27)40-34(37)28-15-20-31(21-16-28)41-35(38)29-17-22-32(26(3)25-29)42-24-11-10-23-39-33(36)5-2/h5,13-22,25H,2,4,6-12,23-24H2,1,3H3
InChIKeyMAQXWXFYBHDTQP-UHFFFAOYSA-N
MW588.77 g/mol
LogP8.55
Rot. Bonds17

About [4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate

[4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate (PubChem CID 90266091) has the molecular formula C35H40O6S and a molecular weight of 588.77 g/mol. Its IUPAC name is [4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate.

Molecular Properties

Compound Name[4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
PubChem CID90266091
Molecular FormulaC35H40O6S
Molecular Weight588.77 g/mol
Exact Mass588.25
IUPAC Name[4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
SMILESC=CC(=O)OCCCCSc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCC)cc3)cc2)cc1C
InChIInChI=1S/C35H40O6S/c1-4-6-7-8-9-12-27-13-18-30(19-14-27)40-34(37)28-15-20-31(21-16-28)41-35(38)29-17-22-32(26(3)25-29)42-24-11-10-23-39-33(36)5-2/h5,13-22,25H,2,4,6-12,23-24H2,1,3H3
InChIKeyMAQXWXFYBHDTQP-UHFFFAOYSA-N
XLogP8.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
CID 90265990
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265998
[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265988
[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenyl] 4-[2-[2-[2-[2-[2,6-dimethyl-4-[4-[4-(6-prop-2-enoyloxyhexyl)benzoyl]oxyphenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethylbenzoate
CID 101083078
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494

Frequently Asked Questions

What is the IUPAC name of [4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate?
The IUPAC name of [4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate (CID 90266091) is [4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate.
What is the SMILES notation for [4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate?
The canonical SMILES for [4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate is C=CC(=O)OCCCCSc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCC)cc3)cc2)cc1C.
What is the InChIKey of [4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate?
The InChIKey is MAQXWXFYBHDTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O6S/c1-4-6-7-8-9-12-27-13-18-30(19-14-27)40-34(37)28-15-20-31(21-16-28)41-35(38)29-17-22-32(26(3)25-29)42-24-11-10-23-39-33(36)5-2/h5,13-22,25H,2,4,6-12,23-24H2,1,3H3.
What are the key properties of [4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate?
[4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate has a molecular weight of 588.77 g/mol, XLogP of 8.55, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate is sourced from PubChem (CID 90266091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).