ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate

C36H49ClO7 — CID 19822237

IUPACethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(OCC2(CCC(C)CCCC(C)C)CC(=O)c3c(C)c(OC(C)=O)c(C)c(C)c3O2)cc1
InChIInChI=1S/C36H49ClO7/c1-9-41-35(40)30(37)19-28-13-15-29(16-14-28)42-21-36(18-17-23(4)12-10-11-22(2)3)20-31(39)32-26(7)33(43-27(8)38)24(5)25(6)34(32)44-36/h13-16,22-23,30H,9-12,17-21H2,1-8H3
InChIKeyLEVCBHWFTIHLQF-UHFFFAOYSA-N
MW629.23 g/mol
LogP8.28
Rot. Bonds15

About ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate

ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate (PubChem CID 19822237) has the molecular formula C36H49ClO7 and a molecular weight of 629.23 g/mol. Its IUPAC name is ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate
PubChem CID19822237
Molecular FormulaC36H49ClO7
Molecular Weight629.23 g/mol
Exact Mass628.32
IUPAC Nameethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(OCC2(CCC(C)CCCC(C)C)CC(=O)c3c(C)c(OC(C)=O)c(C)c(C)c3O2)cc1
InChIInChI=1S/C36H49ClO7/c1-9-41-35(40)30(37)19-28-13-15-29(16-14-28)42-21-36(18-17-23(4)12-10-11-22(2)3)20-31(39)32-26(7)33(43-27(8)38)24(5)25(6)34(32)44-36/h13-16,22-23,30H,9-12,17-21H2,1-8H3
InChIKeyLEVCBHWFTIHLQF-UHFFFAOYSA-N
XLogP8.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.23
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate?
The IUPAC name of ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate (CID 19822237) is ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate.
What is the SMILES notation for ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate?
The canonical SMILES for ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate is CCOC(=O)C(Cl)Cc1ccc(OCC2(CCC(C)CCCC(C)C)CC(=O)c3c(C)c(OC(C)=O)c(C)c(C)c3O2)cc1.
What is the InChIKey of ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate?
The InChIKey is LEVCBHWFTIHLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49ClO7/c1-9-41-35(40)30(37)19-28-13-15-29(16-14-28)42-21-36(18-17-23(4)12-10-11-22(2)3)20-31(39)32-26(7)33(43-27(8)38)24(5)25(6)34(32)44-36/h13-16,22-23,30H,9-12,17-21H2,1-8H3.
What are the key properties of ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate?
ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate has a molecular weight of 629.23 g/mol, XLogP of 8.28, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[6-acetyloxy-2-(3,7-dimethyloctyl)-5,7,8-trimethyl-4-oxo-3H-chromen-2-yl]methoxy]phenyl]-2-chloropropanoate is sourced from PubChem (CID 19822237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).