3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate

C30H32O6 — CID 129142752

IUPAC3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(CCCC)c2oc(=O)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2c1
InChIInChI=1S/C30H32O6/c1-6-7-10-23-16-21(9-8-15-34-28(31)19(2)3)17-24-18-26(30(33)36-27(23)24)22-11-13-25(14-12-22)35-29(32)20(4)5/h11-14,16-18H,2,4,6-10,15H2,1,3,5H3
InChIKeyQEFNXWVFCXRBSF-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.34
Rot. Bonds11

About 3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate

3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate (PubChem CID 129142752) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is 3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate
PubChem CID129142752
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(CCCC)c2oc(=O)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2c1
InChIInChI=1S/C30H32O6/c1-6-7-10-23-16-21(9-8-15-34-28(31)19(2)3)17-24-18-26(30(33)36-27(23)24)22-11-13-25(14-12-22)35-29(32)20(4)5/h11-14,16-18H,2,4,6-10,15H2,1,3,5H3
InChIKeyQEFNXWVFCXRBSF-UHFFFAOYSA-N
XLogP6.34
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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
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-[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
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
4-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate
CID 139472332
3-[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)dibenzofuran-3-yl]phenyl]propyl 2-methylprop-2-enoate
CID 170034520
3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate
CID 157421875

Frequently Asked Questions

What is the IUPAC name of 3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate (CID 129142752) is 3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(CCCC)c2oc(=O)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2c1.
What is the InChIKey of 3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate?
The InChIKey is QEFNXWVFCXRBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O6/c1-6-7-10-23-16-21(9-8-15-34-28(31)19(2)3)17-24-18-26(30(33)36-27(23)24)22-11-13-25(14-12-22)35-29(32)20(4)5/h11-14,16-18H,2,4,6-10,15H2,1,3,5H3.
What are the key properties of 3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate?
3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate has a molecular weight of 488.58 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 129142752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).