1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate

C38H40O10 — CID 154624770

IUPAC1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OCCCCOC(=O)C(=C)CC(=O)OC)ccc2-3)cc1
InChIInChI=1S/C38H40O10/c1-6-34(39)46-21-9-20-44-27-12-10-26(11-13-27)37(42)48-29-15-17-31-30-16-14-28(23-32(30)38(3,4)33(31)24-29)45-18-7-8-19-47-36(41)25(2)22-35(40)43-5/h6,10-17,23-24H,1-2,7-9,18-22H2,3-5H3
InChIKeyTUUBASSDYLZXNY-UHFFFAOYSA-N
MW656.73 g/mol
LogP6.53
Rot. Bonds17

About 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate

1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate (PubChem CID 154624770) has the molecular formula C38H40O10 and a molecular weight of 656.73 g/mol. Its IUPAC name is 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate
PubChem CID154624770
Molecular FormulaC38H40O10
Molecular Weight656.73 g/mol
Exact Mass656.26
IUPAC Name1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OCCCCOC(=O)C(=C)CC(=O)OC)ccc2-3)cc1
InChIInChI=1S/C38H40O10/c1-6-34(39)46-21-9-20-44-27-12-10-26(11-13-27)37(42)48-29-15-17-31-30-16-14-28(23-32(30)38(3,4)33(31)24-29)45-18-7-8-19-47-36(41)25(2)22-35(40)43-5/h6,10-17,23-24H,1-2,7-9,18-22H2,3-5H3
InChIKeyTUUBASSDYLZXNY-UHFFFAOYSA-N
XLogP6.53
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 56.53
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': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate 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-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154624926
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
[9,9-dimethyl-7-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyfluoren-2-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 121308051
4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154625073
4-O-cyclohexyl 1-O-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylphenoxy]hexyl] 2-methylidenebutanedioate
CID 154625142
4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154624808
[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 121311031
4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate
CID 154625178
1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate
CID 154624885
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[7-(2-fluoro-4-prop-2-enoyloxybenzoyl)oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[2-methyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;bis(1-propoxypropane)
CID 158957364
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate (CID 154624770) is 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OCCCCOC(=O)C(=C)CC(=O)OC)ccc2-3)cc1.
What is the InChIKey of 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate?
The InChIKey is TUUBASSDYLZXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O10/c1-6-34(39)46-21-9-20-44-27-12-10-26(11-13-27)37(42)48-29-15-17-31-30-16-14-28(23-32(30)38(3,4)33(31)24-29)45-18-7-8-19-47-36(41)25(2)22-35(40)43-5/h6,10-17,23-24H,1-2,7-9,18-22H2,3-5H3.
What are the key properties of 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate?
1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate has a molecular weight of 656.73 g/mol, XLogP of 6.53, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 154624770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).