12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate

C32H43NO6 — CID 162356886

IUPAC12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(OC)cc3)cc2cn1
InChIInChI=1S/C32H43NO6/c1-4-24(2)31(34)38-20-14-12-10-8-6-5-7-9-11-13-19-37-30-22-29-26(23-33-30)21-28(32(35)39-29)25-15-17-27(36-3)18-16-25/h15-18,21-24H,4-14,19-20H2,1-3H3
InChIKeyICXFNRVJONUWRR-UHFFFAOYSA-N
MW537.70 g/mol
LogP7.73
Rot. Bonds18

About 12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate

12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate (PubChem CID 162356886) has the molecular formula C32H43NO6 and a molecular weight of 537.70 g/mol. Its IUPAC name is 12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate.

Molecular Properties

Compound Name12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate
PubChem CID162356886
Molecular FormulaC32H43NO6
Molecular Weight537.70 g/mol
Exact Mass537.31
IUPAC Name12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(OC)cc3)cc2cn1
InChIInChI=1S/C32H43NO6/c1-4-24(2)31(34)38-20-14-12-10-8-6-5-7-9-11-13-19-37-30-22-29-26(23-33-30)21-28(32(35)39-29)25-15-17-27(36-3)18-16-25/h15-18,21-24H,4-14,19-20H2,1-3H3
InChIKeyICXFNRVJONUWRR-UHFFFAOYSA-N
XLogP7.73
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl prop-2-enoate
CID 162356742
9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
CID 162356962
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one
CID 162357076
10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate
CID 168824222
6-(8-butan-2-yloxyoctoxy)-3-[4-(trifluoromethoxy)phenyl]pyrano[2,3-c]pyridin-2-one
CID 162356784
3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one
CID 166860481
2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate
CID 162356885
9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate
CID 162356915
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate?
The IUPAC name of 12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate (CID 162356886) is 12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate.
What is the SMILES notation for 12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate?
The canonical SMILES for 12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCCCCCCCOc1cc2oc(=O)c(-c3ccc(OC)cc3)cc2cn1.
What is the InChIKey of 12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate?
The InChIKey is ICXFNRVJONUWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO6/c1-4-24(2)31(34)38-20-14-12-10-8-6-5-7-9-11-13-19-37-30-22-29-26(23-33-30)21-28(32(35)39-29)25-15-17-27(36-3)18-16-25/h15-18,21-24H,4-14,19-20H2,1-3H3.
What are the key properties of 12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate?
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate has a molecular weight of 537.70 g/mol, XLogP of 7.73, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate is sourced from PubChem (CID 162356886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).