3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate

C35H36O7S — CID 155242023

IUPAC3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc3c(c2)C(C)c2cc(OCCCOC(=O)C(=C)C)ccc2-3)cc1
InChIInChI=1S/C35H36O7S/c1-5-33(36)41-18-7-6-17-39-26-11-9-25(10-12-26)35(38)43-28-14-16-30-29-15-13-27(21-31(29)24(4)32(30)22-28)40-19-8-20-42-34(37)23(2)3/h5,9-16,21-22,24H,1-2,6-8,17-20H2,3-4H3
InChIKeyGZMKFBNYTBENKB-UHFFFAOYSA-N
MW600.73 g/mol
LogP7.53
Rot. Bonds15

About 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate

3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate (PubChem CID 155242023) has the molecular formula C35H36O7S and a molecular weight of 600.73 g/mol. Its IUPAC name is 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
PubChem CID155242023
Molecular FormulaC35H36O7S
Molecular Weight600.73 g/mol
Exact Mass600.22
IUPAC Name3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc3c(c2)C(C)c2cc(OCCCOC(=O)C(=C)C)ccc2-3)cc1
InChIInChI=1S/C35H36O7S/c1-5-33(36)41-18-7-6-17-39-26-11-9-25(10-12-26)35(38)43-28-14-16-30-29-15-13-27(21-31(29)24(4)32(30)22-28)40-19-8-20-42-34(37)23(2)3/h5,9-16,21-22,24H,1-2,6-8,17-20H2,3-4H3
InChIKeyGZMKFBNYTBENKB-UHFFFAOYSA-N
XLogP7.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489
2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
CID 155242054
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
6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate
CID 155241551
ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate
CID 155241751
[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241826
[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241426
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
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570
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-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
CID 139408987

Frequently Asked Questions

What is the IUPAC name of 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate (CID 155242023) is 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate is C=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc3c(c2)C(C)c2cc(OCCCOC(=O)C(=C)C)ccc2-3)cc1.
What is the InChIKey of 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate?
The InChIKey is GZMKFBNYTBENKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O7S/c1-5-33(36)41-18-7-6-17-39-26-11-9-25(10-12-26)35(38)43-28-14-16-30-29-15-13-27(21-31(29)24(4)32(30)22-28)40-19-8-20-42-34(37)23(2)3/h5,9-16,21-22,24H,1-2,6-8,17-20H2,3-4H3.
What are the key properties of 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate?
3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate has a molecular weight of 600.73 g/mol, XLogP of 7.53, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155242023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).