4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate

C30H34O10 — CID 154624926

IUPAC4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc(OCCCCOC(=O)C(=C)CC(=O)OC)cc2)cc1
InChIInChI=1S/C30H34O10/c1-4-27(31)38-19-7-5-17-37-25-13-15-26(16-14-25)40-30(34)23-9-11-24(12-10-23)36-18-6-8-20-39-29(33)22(2)21-28(32)35-3/h4,9-16H,1-2,5-8,17-21H2,3H3
InChIKeyMSPJBEPYRPBCQP-UHFFFAOYSA-N
MW554.59 g/mol
LogP4.62
Rot. Bonds18

About 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate

4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate (PubChem CID 154624926) has the molecular formula C30H34O10 and a molecular weight of 554.59 g/mol. Its IUPAC name is 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
PubChem CID154624926
Molecular FormulaC30H34O10
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Name4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc(OCCCCOC(=O)C(=C)CC(=O)OC)cc2)cc1
InChIInChI=1S/C30H34O10/c1-4-27(31)38-19-7-5-17-37-25-13-15-26(16-14-25)40-30(34)23-9-11-24(12-10-23)36-18-6-8-20-39-29(33)22(2)21-28(32)35-3/h4,9-16H,1-2,5-8,17-21H2,3H3
InChIKeyMSPJBEPYRPBCQP-UHFFFAOYSA-N
XLogP4.62
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.62
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 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate with MolForge

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Related Compounds

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-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154625073
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-O-cyclohexyl 1-O-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylphenoxy]hexyl] 2-methylidenebutanedioate
CID 154625142
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
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-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-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate (CID 154624926) is 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate is C=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc(OCCCCOC(=O)C(=C)CC(=O)OC)cc2)cc1.
What is the InChIKey of 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate?
The InChIKey is MSPJBEPYRPBCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O10/c1-4-27(31)38-19-7-5-17-37-25-13-15-26(16-14-25)40-30(34)23-9-11-24(12-10-23)36-18-6-8-20-39-29(33)22(2)21-28(32)35-3/h4,9-16H,1-2,5-8,17-21H2,3H3.
What are the key properties of 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate?
4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate has a molecular weight of 554.59 g/mol, XLogP of 4.62, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154624926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).