[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate

C35H40O8 — CID 130253843

IUPAC[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)OCCCCc1cc(CCCCOC(=O)C(=C)C)c2cc(-c3ccc(OC(=O)C(C)C)cc3)c(=O)oc2c1
InChIInChI=1S/C35H40O8/c1-22(2)32(36)40-17-9-7-11-25-19-27(12-8-10-18-41-33(37)23(3)4)29-21-30(35(39)43-31(29)20-25)26-13-15-28(16-14-26)42-34(38)24(5)6/h13-16,19-21,24H,1,3,7-12,17-18H2,2,4-6H3
InChIKeySJDKZQQDCIPMOH-UHFFFAOYSA-N
MW588.70 g/mol
LogP6.91
Rot. Bonds15

About [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate

[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate (PubChem CID 130253843) has the molecular formula C35H40O8 and a molecular weight of 588.70 g/mol. Its IUPAC name is [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate
PubChem CID130253843
Molecular FormulaC35H40O8
Molecular Weight588.70 g/mol
Exact Mass588.27
IUPAC Name[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)OCCCCc1cc(CCCCOC(=O)C(=C)C)c2cc(-c3ccc(OC(=O)C(C)C)cc3)c(=O)oc2c1
InChIInChI=1S/C35H40O8/c1-22(2)32(36)40-17-9-7-11-25-19-27(12-8-10-18-41-33(37)23(3)4)29-21-30(35(39)43-31(29)20-25)26-13-15-28(16-14-26)42-34(38)24(5)6/h13-16,19-21,24H,1,3,7-12,17-18H2,2,4-6H3
InChIKeySJDKZQQDCIPMOH-UHFFFAOYSA-N
XLogP6.91
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-5-yl]pentyl 2-methylprop-2-enoate
CID 146603597
[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate
CID 129059921
4-[5-[4-(2-methylprop-2-enoxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate
CID 126548065
4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate
CID 139472332
3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate
CID 129142752
4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]butyl 2-methylpropanoate
CID 130254221
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
3-[6-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]propyl 2-methylprop-2-enoate
CID 118243825
4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate
CID 129089889
3-[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170034520
3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163691832
[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
CID 155156866

Frequently Asked Questions

What is the IUPAC name of [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate (CID 130253843) is [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate is C=C(C)C(=O)OCCCCc1cc(CCCCOC(=O)C(=C)C)c2cc(-c3ccc(OC(=O)C(C)C)cc3)c(=O)oc2c1.
What is the InChIKey of [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate?
The InChIKey is SJDKZQQDCIPMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O8/c1-22(2)32(36)40-17-9-7-11-25-19-27(12-8-10-18-41-33(37)23(3)4)29-21-30(35(39)43-31(29)20-25)26-13-15-28(16-14-26)42-34(38)24(5)6/h13-16,19-21,24H,1,3,7-12,17-18H2,2,4-6H3.
What are the key properties of [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate?
[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate has a molecular weight of 588.70 g/mol, XLogP of 6.91, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 130253843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).