2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate

C35H34O9S — CID 155242054

IUPAC2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(SC(=O)c2ccc3c(c2)C(C)c2cc(OCCOC(=O)C(=C)C)ccc2-3)cc1
InChIInChI=1S/C35H34O9S/c1-5-32(36)41-16-6-7-17-43-35(39)44-25-9-12-27(13-10-25)45-34(38)24-8-14-28-29-15-11-26(21-31(29)23(4)30(28)20-24)40-18-19-42-33(37)22(2)3/h5,8-15,20-21,23H,1-2,6-7,16-19H2,3-4H3
InChIKeyPBEOFCQBYYVQHJ-UHFFFAOYSA-N
MW630.71 g/mol
LogP7.27
Rot. Bonds14

About 2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate

2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate (PubChem CID 155242054) has the molecular formula C35H34O9S and a molecular weight of 630.71 g/mol. Its IUPAC name is 2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
PubChem CID155242054
Molecular FormulaC35H34O9S
Molecular Weight630.71 g/mol
Exact Mass630.19
IUPAC Name2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(SC(=O)c2ccc3c(c2)C(C)c2cc(OCCOC(=O)C(=C)C)ccc2-3)cc1
InChIInChI=1S/C35H34O9S/c1-5-32(36)41-16-6-7-17-43-35(39)44-25-9-12-27(13-10-25)45-34(38)24-8-14-28-29-15-11-26(21-31(29)23(4)30(28)20-24)40-18-19-42-33(37)22(2)3/h5,8-15,20-21,23H,1-2,6-7,16-19H2,3-4H3
InChIKeyPBEOFCQBYYVQHJ-UHFFFAOYSA-N
XLogP7.27
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
CID 155242023
6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate
CID 155241551
4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489
4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 155241548
[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241426
[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241826
ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate
CID 155241751
[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
CID 139408987
4-O-methyl 1-O-[3-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxycarbonyloxy)-9H-fluoren-2-yl]oxycarbonyl]phenoxy]propyl] 2-methylidenebutanedioate
CID 154625106
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155241445
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614

Frequently Asked Questions

What is the IUPAC name of 2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate (CID 155242054) is 2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(SC(=O)c2ccc3c(c2)C(C)c2cc(OCCOC(=O)C(=C)C)ccc2-3)cc1.
What is the InChIKey of 2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate?
The InChIKey is PBEOFCQBYYVQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O9S/c1-5-32(36)41-16-6-7-17-43-35(39)44-25-9-12-27(13-10-25)45-34(38)24-8-14-28-29-15-11-26(21-31(29)23(4)30(28)20-24)40-18-19-42-33(37)22(2)3/h5,8-15,20-21,23H,1-2,6-7,16-19H2,3-4H3.
What are the key properties of 2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate?
2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate has a molecular weight of 630.71 g/mol, XLogP of 7.27, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155242054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).