propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate

C29H32O8 — CID 21235583

IUPACpropan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate
SMILESCC(=O)/C(=C/c1ccc(OCOc2ccc(/C=C(/C(C)=O)C(=O)OC(C)C)cc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C29H32O8/c1-18(2)36-28(32)26(20(5)30)15-22-7-11-24(12-8-22)34-17-35-25-13-9-23(10-14-25)16-27(21(6)31)29(33)37-19(3)4/h7-16,18-19H,17H2,1-6H3/b26-15-,27-16-
InChIKeyNYURZIIDWRWFFI-FHOIBDKLSA-N
MW508.57 g/mol
LogP4.95
Rot. Bonds12

About propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate

propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate (PubChem CID 21235583) has the molecular formula C29H32O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate
PubChem CID21235583
Molecular FormulaC29H32O8
Molecular Weight508.57 g/mol
Exact Mass508.21
IUPAC Namepropan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate
SMILESCC(=O)/C(=C/c1ccc(OCOc2ccc(/C=C(/C(C)=O)C(=O)OC(C)C)cc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C29H32O8/c1-18(2)36-28(32)26(20(5)30)15-22-7-11-24(12-8-22)34-17-35-25-13-9-23(10-14-25)16-27(21(6)31)29(33)37-19(3)4/h7-16,18-19H,17H2,1-6H3/b26-15-,27-16-
InChIKeyNYURZIIDWRWFFI-FHOIBDKLSA-N
XLogP4.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate with MolForge

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Related Compounds

[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate
CID 2315848
propan-2-yl (2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 11747843
2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
CID 21235502
dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate
CID 170549900
dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645615
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 21237148
dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645608
ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54111479
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate?
The IUPAC name of 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) is propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate.
What is the SMILES notation for propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate?
The canonical SMILES for propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate is CC(=O)/C(=C/c1ccc(OCOc2ccc(/C=C(/C(C)=O)C(=O)OC(C)C)cc2)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate?
The InChIKey is NYURZIIDWRWFFI-FHOIBDKLSA-N. The full InChI is InChI=1S/C29H32O8/c1-18(2)36-28(32)26(20(5)30)15-22-7-11-24(12-8-22)34-17-35-25-13-9-23(10-14-25)16-27(21(6)31)29(33)37-19(3)4/h7-16,18-19H,17H2,1-6H3/b26-15-,27-16-.
What are the key properties of propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate?
propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate has a molecular weight of 508.57 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate is sourced from PubChem (CID 21235583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).