4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate

C33H36O8 — CID 129089889

IUPAC4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc2cc(-c3ccc(OC(=O)C(=C)C)cc3)c(=O)oc2c1CCCCOC(C)=O
InChIInChI=1S/C33H36O8/c1-21(2)31(35)39-19-8-6-10-24-12-13-26-20-29(25-14-16-27(17-15-25)40-32(36)22(3)4)33(37)41-30(26)28(24)11-7-9-18-38-23(5)34/h12-17,20H,1,3,6-11,18-19H2,2,4-5H3
InChIKeyTXDJCPXRFQXPFQ-UHFFFAOYSA-N
MW560.64 g/mol
LogP6.27
Rot. Bonds14

About 4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate

4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate (PubChem CID 129089889) has the molecular formula C33H36O8 and a molecular weight of 560.64 g/mol. Its IUPAC name is 4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate
PubChem CID129089889
Molecular FormulaC33H36O8
Molecular Weight560.64 g/mol
Exact Mass560.24
IUPAC Name4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1ccc2cc(-c3ccc(OC(=O)C(=C)C)cc3)c(=O)oc2c1CCCCOC(C)=O
InChIInChI=1S/C33H36O8/c1-21(2)31(35)39-19-8-6-10-24-12-13-26-20-29(25-14-16-27(17-15-25)40-32(36)22(3)4)33(37)41-30(26)28(24)11-7-9-18-38-23(5)34/h12-17,20H,1,3,6-11,18-19H2,2,4-5H3
InChIKeyTXDJCPXRFQXPFQ-UHFFFAOYSA-N
XLogP6.27
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 56.27
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

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-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate
CID 129142752
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
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-[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
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate
CID 130253843
[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate
CID 129059921
3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163691832
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate
CID 139472332
[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
CID 123250548

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate (CID 129089889) is 4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1ccc2cc(-c3ccc(OC(=O)C(=C)C)cc3)c(=O)oc2c1CCCCOC(C)=O.
What is the InChIKey of 4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate?
The InChIKey is TXDJCPXRFQXPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O8/c1-21(2)31(35)39-19-8-6-10-24-12-13-26-20-29(25-14-16-27(17-15-25)40-32(36)22(3)4)33(37)41-30(26)28(24)11-7-9-18-38-23(5)34/h12-17,20H,1,3,6-11,18-19H2,2,4-5H3.
What are the key properties of 4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate?
4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate has a molecular weight of 560.64 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-acetyloxybutyl)-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-7-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 129089889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).