2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate

C30H34O10 — CID 21235502

IUPAC2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
SMILESCOCCOC(=O)/C(=C\c1ccc(OCCOc2ccc(/C=C(/C(C)=O)C(=O)OCCOC)cc2)cc1)C(C)=O
InChIInChI=1S/C30H34O10/c1-21(31)27(29(33)39-15-13-35-3)19-23-5-9-25(10-6-23)37-17-18-38-26-11-7-24(8-12-26)20-28(22(2)32)30(34)40-16-14-36-4/h5-12,19-20H,13-18H2,1-4H3/b27-19-,28-20-
InChIKeyUBRRQODWVVYHFF-RSSRHXQMSA-N
MW554.59 g/mol
LogP3.47
Rot. Bonds17

About 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate

2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate (PubChem CID 21235502) has the molecular formula C30H34O10 and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
PubChem CID21235502
Molecular FormulaC30H34O10
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Name2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
SMILESCOCCOC(=O)/C(=C\c1ccc(OCCOc2ccc(/C=C(/C(C)=O)C(=O)OCCOC)cc2)cc1)C(C)=O
InChIInChI=1S/C30H34O10/c1-21(31)27(29(33)39-15-13-35-3)19-23-5-9-25(10-6-23)37-17-18-38-26-11-7-24(8-12-26)20-28(22(2)32)30(34)40-16-14-36-4/h5-12,19-20H,13-18H2,1-4H3/b27-19-,28-20-
InChIKeyUBRRQODWVVYHFF-RSSRHXQMSA-N
XLogP3.47
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate with MolForge

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Related Compounds

ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate
CID 21235583
2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate
CID 3090895
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54111479
2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 76604049
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate
CID 72515310
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
CID 78905914

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate?
The IUPAC name of 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate (CID 21235502) is 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate?
The canonical SMILES for 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate is COCCOC(=O)/C(=C\c1ccc(OCCOc2ccc(/C=C(/C(C)=O)C(=O)OCCOC)cc2)cc1)C(C)=O.
What is the InChIKey of 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate?
The InChIKey is UBRRQODWVVYHFF-RSSRHXQMSA-N. The full InChI is InChI=1S/C30H34O10/c1-21(31)27(29(33)39-15-13-35-3)19-23-5-9-25(10-6-23)37-17-18-38-26-11-7-24(8-12-26)20-28(22(2)32)30(34)40-16-14-36-4/h5-12,19-20H,13-18H2,1-4H3/b27-19-,28-20-.
What are the key properties of 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate?
2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate has a molecular weight of 554.59 g/mol, XLogP of 3.47, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 21235502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).