3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one

C29H32O5 — CID 89317094

IUPAC3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one
SMILESC=C(C)C(=O)CCCCCCCCCOc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C29H32O5/c1-21(2)26(30)15-11-6-4-3-5-7-12-18-33-24-17-16-23-19-25(29(32)34-27(23)20-24)28(31)22-13-9-8-10-14-22/h8-10,13-14,16-17,19-20H,1,3-7,11-12,15,18H2,2H3
InChIKeyRISNTMCENXUTJD-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.67
Rot. Bonds14

About 3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one

3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one (PubChem CID 89317094) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one.

Molecular Properties

Compound Name3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one
PubChem CID89317094
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one
SMILESC=C(C)C(=O)CCCCCCCCCOc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C29H32O5/c1-21(2)26(30)15-11-6-4-3-5-7-12-18-33-24-17-16-23-19-25(29(32)34-27(23)20-24)28(31)22-13-9-8-10-14-22/h8-10,13-14,16-17,19-20H,1,3-7,11-12,15,18H2,2H3
InChIKeyRISNTMCENXUTJD-UHFFFAOYSA-N
XLogP6.67
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
3-acetyl-7-butoxychromen-2-one
CID 166072598
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one
CID 126481992
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one
CID 166512537
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
2-methylidene-12-naphthalen-2-yloxydodecanoic acid
CID 118914918
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one?
The IUPAC name of 3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one (CID 89317094) is 3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one.
What is the SMILES notation for 3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one?
The canonical SMILES for 3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one is C=C(C)C(=O)CCCCCCCCCOc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1.
What is the InChIKey of 3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one?
The InChIKey is RISNTMCENXUTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O5/c1-21(2)26(30)15-11-6-4-3-5-7-12-18-33-24-17-16-23-19-25(29(32)34-27(23)20-24)28(31)22-13-9-8-10-14-22/h8-10,13-14,16-17,19-20H,1,3-7,11-12,15,18H2,2H3.
What are the key properties of 3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one?
3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one has a molecular weight of 460.57 g/mol, XLogP of 6.67, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one is sourced from PubChem (CID 89317094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).