(8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate

C23H29NO3 — CID 70565887

IUPAC(8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate
SMILESCCCCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccncc1-2
InChIInChI=1S/C23H29NO3/c1-5-6-7-8-9-10-17-13-20(26-16(2)25)22-18-15-24-12-11-19(18)23(3,4)27-21(22)14-17/h11-15H,5-10H2,1-4H3
InChIKeyXFIXOSNRPZADKG-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.81
Rot. Bonds7

About (8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate

(8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate (PubChem CID 70565887) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate.

Molecular Properties

Compound Name(8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate
PubChem CID70565887
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate
SMILESCCCCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccncc1-2
InChIInChI=1S/C23H29NO3/c1-5-6-7-8-9-10-17-13-20(26-16(2)25)22-18-15-24-12-11-19(18)23(3,4)27-21(22)14-17/h11-15H,5-10H2,1-4H3
InChIKeyXFIXOSNRPZADKG-UHFFFAOYSA-N
XLogP5.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5,5-dimethyl-8-tetradecylchromeno[4,3-c]pyridin-10-yl) acetate
CID 70565266
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
(7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate
CID 21433910
3-butyl-6,6,9-trimethylbenzo[c]chromen-1-ol;3-ethyl-6,6,9-trimethylbenzo[c]chromen-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;3,6,6,9-tetramethylbenzo[c]chromen-1-ol;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 160916572
(4-decylphenyl) acetate
CID 57064765
[2-(N-acetyloxy-C-methylcarbonimidoyl)-5-nonylphenyl] acetate
CID 123925054
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
4-(2,6-dimethoxy-4-pentylphenyl)pyridine
CID 178159447
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
(6-octylnaphthalen-2-yl) acetate
CID 23026286

Frequently Asked Questions

What is the IUPAC name of (8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate?
The IUPAC name of (8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate (CID 70565887) is (8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate.
What is the SMILES notation for (8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate?
The canonical SMILES for (8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate is CCCCCCCc1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccncc1-2.
What is the InChIKey of (8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate?
The InChIKey is XFIXOSNRPZADKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-5-6-7-8-9-10-17-13-20(26-16(2)25)22-18-15-24-12-11-19(18)23(3,4)27-21(22)14-17/h11-15H,5-10H2,1-4H3.
What are the key properties of (8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate?
(8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate has a molecular weight of 367.49 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate is sourced from PubChem (CID 70565887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).