1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate

C40H46O10 — CID 154624885

IUPAC1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(=C)CC(=O)OC)cc3)cc2CC)cc1
InChIInChI=1S/C40H46O10/c1-5-30-28-32(15-22-36(30)40(44)50-35-20-18-34(19-21-35)47-24-11-12-25-48-37(41)6-2)31-13-16-33(17-14-31)46-23-9-7-8-10-26-49-39(43)29(3)27-38(42)45-4/h6,13-22,28H,2-3,5,7-12,23-27H2,1,4H3
InChIKeyKZMYDFGAKUPETC-UHFFFAOYSA-N
MW686.80 g/mol
LogP7.63
Rot. Bonds22

About 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate

1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate (PubChem CID 154624885) has the molecular formula C40H46O10 and a molecular weight of 686.80 g/mol. Its IUPAC name is 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate
PubChem CID154624885
Molecular FormulaC40H46O10
Molecular Weight686.80 g/mol
Exact Mass686.31
IUPAC Name1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(=C)CC(=O)OC)cc3)cc2CC)cc1
InChIInChI=1S/C40H46O10/c1-5-30-28-32(15-22-36(30)40(44)50-35-20-18-34(19-21-35)47-24-11-12-25-48-37(41)6-2)31-13-16-33(17-14-31)46-23-9-7-8-10-26-49-39(43)29(3)27-38(42)45-4/h6,13-22,28H,2-3,5,7-12,23-27H2,1,4H3
InChIKeyKZMYDFGAKUPETC-UHFFFAOYSA-N
XLogP7.63
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 57.63
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'}

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Related Compounds

4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154624926
[4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate
CID 153247255
4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154625073
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate
CID 154625178
4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
CID 154624850
1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate
CID 154624770
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154624808
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-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122365441

Frequently Asked Questions

What is the IUPAC name of 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate (CID 154624885) is 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate is C=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(=C)CC(=O)OC)cc3)cc2CC)cc1.
What is the InChIKey of 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate?
The InChIKey is KZMYDFGAKUPETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O10/c1-5-30-28-32(15-22-36(30)40(44)50-35-20-18-34(19-21-35)47-24-11-12-25-48-37(41)6-2)31-13-16-33(17-14-31)46-23-9-7-8-10-26-49-39(43)29(3)27-38(42)45-4/h6,13-22,28H,2-3,5,7-12,23-27H2,1,4H3.
What are the key properties of 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate?
1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate has a molecular weight of 686.80 g/mol, XLogP of 7.63, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 154624885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).