3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate

C25H24O6 — CID 147236134

IUPAC3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc2cc(-c3ccc(OC(=O)CC)cc3)c(=O)oc2c1
InChIInChI=1S/C25H24O6/c1-4-23(26)30-20-11-9-18(10-12-20)21-15-19-8-7-17(14-22(19)31-25(21)28)6-5-13-29-24(27)16(2)3/h7-12,14-15H,2,4-6,13H2,1,3H3
InChIKeyCJVRUANKIGGHMK-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.83
Rot. Bonds8

About 3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate

3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate (PubChem CID 147236134) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
PubChem CID147236134
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc2cc(-c3ccc(OC(=O)CC)cc3)c(=O)oc2c1
InChIInChI=1S/C25H24O6/c1-4-23(26)30-20-11-9-18(10-12-20)21-15-19-8-7-17(14-22(19)31-25(21)28)6-5-13-29-24(27)16(2)3/h7-12,14-15H,2,4-6,13H2,1,3H3
InChIKeyCJVRUANKIGGHMK-UHFFFAOYSA-N
XLogP4.83
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.83
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

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-[8-butyl-3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxochromen-6-yl]propyl 2-methylprop-2-enoate
CID 129142752
4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
CID 123989055
[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2-methylpropanoate
CID 130253843
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
CID 58402410
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
[4-[5,7-bis[4-(2-methylprop-2-enoyloxy)butyl]-2-oxochromen-3-yl]phenyl] 2,2-dimethylpropanoate
CID 129059921
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
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-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
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 3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate (CID 147236134) is 3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc2cc(-c3ccc(OC(=O)CC)cc3)c(=O)oc2c1.
What is the InChIKey of 3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate?
The InChIKey is CJVRUANKIGGHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-4-23(26)30-20-11-9-18(10-12-20)21-15-19-8-7-17(14-22(19)31-25(21)28)6-5-13-29-24(27)16(2)3/h7-12,14-15H,2,4-6,13H2,1,3H3.
What are the key properties of 3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate?
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate has a molecular weight of 420.46 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 147236134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).