4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate

C34H32O8 — CID 154624850

IUPAC4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(/C=C/C(=O)c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C34H32O8/c1-4-32(36)41-22-6-5-21-40-29-16-12-27(13-17-29)26-10-7-25(8-11-26)9-20-31(35)28-14-18-30(19-15-28)42-34(38)24(2)23-33(37)39-3/h4,7-20H,1-2,5-6,21-23H2,3H3/b20-9+
InChIKeyJRISUQMSMXCLNP-AWQFTUOYSA-N
MW568.62 g/mol
LogP6.16
Rot. Bonds15

About 4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate

4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate (PubChem CID 154624850) has the molecular formula C34H32O8 and a molecular weight of 568.62 g/mol. Its IUPAC name is 4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
PubChem CID154624850
Molecular FormulaC34H32O8
Molecular Weight568.62 g/mol
Exact Mass568.21
IUPAC Name4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(/C=C/C(=O)c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C34H32O8/c1-4-32(36)41-22-6-5-21-40-29-16-12-27(13-17-29)26-10-7-25(8-11-26)9-20-31(35)28-14-18-30(19-15-28)42-34(38)24(2)23-33(37)39-3/h4,7-20H,1-2,5-6,21-23H2,3H3/b20-9+
InChIKeyJRISUQMSMXCLNP-AWQFTUOYSA-N
XLogP6.16
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 56.16
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
CID 154625041
1-O-[3-[4-[(E)-3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]-3-oxoprop-1-enyl]phenoxy]propyl] 4-O-methyl 2-methylidenebutanedioate
CID 147558435
4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154625004
4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154624926
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate
CID 154624924
4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154625073
4-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]prop-2-enoyl]oxyphenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
CID 148970419
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate
CID 154624885
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 101177227

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate (CID 154624850) is 4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate is C=CC(=O)OCCCCOc1ccc(-c2ccc(/C=C/C(=O)c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)cc1.
What is the InChIKey of 4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate?
The InChIKey is JRISUQMSMXCLNP-AWQFTUOYSA-N. The full InChI is InChI=1S/C34H32O8/c1-4-32(36)41-22-6-5-21-40-29-16-12-27(13-17-29)26-10-7-25(8-11-26)9-20-31(35)28-14-18-30(19-15-28)42-34(38)24(2)23-33(37)39-3/h4,7-20H,1-2,5-6,21-23H2,3H3/b20-9+.
What are the key properties of 4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate?
4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate has a molecular weight of 568.62 g/mol, XLogP of 6.16, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[4-[(E)-3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154624850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).