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

C36H42O8 — CID 129059921

IUPAC[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCCCc1cc(CCCCOC(=O)C(=C)C)c2cc(-c3ccc(OC(=O)C(C)(C)C)cc3)c(=O)oc2c1
InChIInChI=1S/C36H42O8/c1-23(2)32(37)41-18-10-8-12-25-20-27(13-9-11-19-42-33(38)24(3)4)29-22-30(34(39)44-31(29)21-25)26-14-16-28(17-15-26)43-35(40)36(5,6)7/h14-17,20-22H,1,3,8-13,18-19H2,2,4-7H3
InChIKeyPFTALPHDUYNGAV-UHFFFAOYSA-N
MW602.72 g/mol
LogP7.30
Rot. Bonds14

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

[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 129059921) has the molecular formula C36H42O8 and a molecular weight of 602.72 g/mol. Its IUPAC name is [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID129059921
Molecular FormulaC36H42O8
Molecular Weight602.72 g/mol
Exact Mass602.29
IUPAC Name[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCCCc1cc(CCCCOC(=O)C(=C)C)c2cc(-c3ccc(OC(=O)C(C)(C)C)cc3)c(=O)oc2c1
InChIInChI=1S/C36H42O8/c1-23(2)32(37)41-18-10-8-12-25-20-27(13-9-11-19-42-33(38)24(3)4)29-22-30(34(39)44-31(29)21-25)26-14-16-28(17-15-26)43-35(40)36(5,6)7/h14-17,20-22H,1,3,8-13,18-19H2,2,4-7H3
InChIKeyPFTALPHDUYNGAV-UHFFFAOYSA-N
XLogP7.30
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 57.30
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-methylpropanoate
CID 130253843
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
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
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
CID 123815612
4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate
CID 129089889
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-[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

Frequently Asked Questions

What is the IUPAC name of [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate (CID 129059921) is [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)OCCCCc1cc(CCCCOC(=O)C(=C)C)c2cc(-c3ccc(OC(=O)C(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] 2,2-dimethylpropanoate?
The InChIKey is PFTALPHDUYNGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O8/c1-23(2)32(37)41-18-10-8-12-25-20-27(13-9-11-19-42-33(38)24(3)4)29-22-30(34(39)44-31(29)21-25)26-14-16-28(17-15-26)43-35(40)36(5,6)7/h14-17,20-22H,1,3,8-13,18-19H2,2,4-7H3.
What are the key properties of [4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate?
[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 602.72 g/mol, XLogP of 7.30, 14 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 129059921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).