4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate

C38H42O8S — CID 155241548

IUPAC4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(SC(=O)c2ccc3c(c2)C(C)c2cc(OCCCCOC(=O)C(=C)COC)ccc2-3)cc1
InChIInChI=1S/C38H42O8S/c1-25(2)36(39)45-20-8-6-18-43-29-11-14-31(15-12-29)47-38(41)28-10-16-32-33-17-13-30(23-35(33)27(4)34(32)22-28)44-19-7-9-21-46-37(40)26(3)24-42-5/h10-17,22-23,27H,1,3,6-9,18-21,24H2,2,4-5H3
InChIKeyBLLVPDUWOKYGSJ-UHFFFAOYSA-N
MW658.81 g/mol
LogP7.93
Rot. Bonds18

About 4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate

4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate (PubChem CID 155241548) has the molecular formula C38H42O8S and a molecular weight of 658.81 g/mol. Its IUPAC name is 4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate
PubChem CID155241548
Molecular FormulaC38H42O8S
Molecular Weight658.81 g/mol
Exact Mass658.26
IUPAC Name4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(SC(=O)c2ccc3c(c2)C(C)c2cc(OCCCCOC(=O)C(=C)COC)ccc2-3)cc1
InChIInChI=1S/C38H42O8S/c1-25(2)36(39)45-20-8-6-18-43-29-11-14-31(15-12-29)47-38(41)28-10-16-32-33-17-13-30(23-35(33)27(4)34(32)22-28)44-19-7-9-21-46-37(40)26(3)24-42-5/h10-17,22-23,27H,1,3,6-9,18-21,24H2,2,4-5H3
InChIKeyBLLVPDUWOKYGSJ-UHFFFAOYSA-N
XLogP7.93
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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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
2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
CID 155242054
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-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
CID 139408987
4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155241445
ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate
CID 155241850
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
[4-[7-(4-prop-2-enoyloxybutoxy)phenanthrene-2-carbonyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241426
ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate
CID 155241751

Frequently Asked Questions

What is the IUPAC name of 4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of 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) is 4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for 4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for 4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate is C=C(C)C(=O)OCCCCOc1ccc(SC(=O)c2ccc3c(c2)C(C)c2cc(OCCCCOC(=O)C(=C)COC)ccc2-3)cc1.
What is the InChIKey of 4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate?
The InChIKey is BLLVPDUWOKYGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O8S/c1-25(2)36(39)45-20-8-6-18-43-29-11-14-31(15-12-29)47-38(41)28-10-16-32-33-17-13-30(23-35(33)27(4)34(32)22-28)44-19-7-9-21-46-37(40)26(3)24-42-5/h10-17,22-23,27H,1,3,6-9,18-21,24H2,2,4-5H3.
What are the key properties of 4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate?
4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate has a molecular weight of 658.81 g/mol, XLogP of 7.93, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 155241548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).