4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate

C35H40O8 — CID 147218864

IUPAC4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1cc2cc(C3=CC=C(OC(=O)C(=C)C)CC3)c(=O)oc2cc1CCCCOC(=O)C(=C)C
InChIInChI=1S/C35H40O8/c1-22(2)32(36)40-17-9-7-11-26-19-28-20-30(25-13-15-29(16-14-25)42-34(38)24(5)6)35(39)43-31(28)21-27(26)12-8-10-18-41-33(37)23(3)4/h13,15,19-21H,1,3,5,7-12,14,16-18H2,2,4,6H3
InChIKeyCGQYNFATZNOZLO-UHFFFAOYSA-N
MW588.70 g/mol
LogP6.86
Rot. Bonds15

About 4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate

4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate (PubChem CID 147218864) has the molecular formula C35H40O8 and a molecular weight of 588.70 g/mol. Its IUPAC name is 4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate
PubChem CID147218864
Molecular FormulaC35H40O8
Molecular Weight588.70 g/mol
Exact Mass588.27
IUPAC Name4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1cc2cc(C3=CC=C(OC(=O)C(=C)C)CC3)c(=O)oc2cc1CCCCOC(=O)C(=C)C
InChIInChI=1S/C35H40O8/c1-22(2)32(36)40-17-9-7-11-26-19-28-20-30(25-13-15-29(16-14-25)42-34(38)24(5)6)35(39)43-31(28)21-27(26)12-8-10-18-41-33(37)23(3)4/h13,15,19-21H,1,3,5,7-12,14,16-18H2,2,4,6H3
InChIKeyCGQYNFATZNOZLO-UHFFFAOYSA-N
XLogP6.86
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 ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 146775535
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-[5-[4-(2-methylprop-2-enoyloxy)butyl]-2-oxo-3-phenylchromen-7-yl]butyl 2-methylprop-2-enoate
CID 139472332
4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-8-yl]butyl 2-methylpropanoate
CID 130254221
7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate
CID 163959743
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-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate
CID 130253843
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
3-[4-[[4-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate
CID 155219892
[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate
CID 129059921
3-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate
CID 129142752

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate (CID 147218864) is 4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1cc2cc(C3=CC=C(OC(=O)C(=C)C)CC3)c(=O)oc2cc1CCCCOC(=O)C(=C)C.
What is the InChIKey of 4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate?
The InChIKey is CGQYNFATZNOZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O8/c1-22(2)32(36)40-17-9-7-11-26-19-28-20-30(25-13-15-29(16-14-25)42-34(38)24(5)6)35(39)43-31(28)21-27(26)12-8-10-18-41-33(37)23(3)4/h13,15,19-21H,1,3,5,7-12,14,16-18H2,2,4,6H3.
What are the key properties of 4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate?
4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate has a molecular weight of 588.70 g/mol, XLogP of 6.86, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-(2-methylprop-2-enoyloxy)butyl]-3-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-oxochromen-6-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 147218864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).