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

C27H29ClO8 — CID 19846288

IUPACethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(OCC2(C)CC(=O)c3cc(C(C)=O)c(OC(C)=O)c(C)c3O2)cc1
InChIInChI=1S/C27H29ClO8/c1-6-33-26(32)22(28)11-18-7-9-19(10-8-18)34-14-27(5)13-23(31)21-12-20(16(3)29)24(35-17(4)30)15(2)25(21)36-27/h7-10,12,22H,6,11,13-14H2,1-5H3
InChIKeyLZHHVZWEESZCHG-UHFFFAOYSA-N
MW516.97 g/mol
LogP4.64
Rot. Bonds9

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

ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate (PubChem CID 19846288) has the molecular formula C27H29ClO8 and a molecular weight of 516.97 g/mol. Its IUPAC name is ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate
PubChem CID19846288
Molecular FormulaC27H29ClO8
Molecular Weight516.97 g/mol
Exact Mass516.16
IUPAC Nameethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(OCC2(C)CC(=O)c3cc(C(C)=O)c(OC(C)=O)c(C)c3O2)cc1
InChIInChI=1S/C27H29ClO8/c1-6-33-26(32)22(28)11-18-7-9-19(10-8-18)34-14-27(5)13-23(31)21-12-20(16(3)29)24(35-17(4)30)15(2)25(21)36-27/h7-10,12,22H,6,11,13-14H2,1-5H3
InChIKeyLZHHVZWEESZCHG-UHFFFAOYSA-N
XLogP4.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate?
The IUPAC name of ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate (CID 19846288) is ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate.
What is the SMILES notation for ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate?
The canonical SMILES for ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate is CCOC(=O)C(Cl)Cc1ccc(OCC2(C)CC(=O)c3cc(C(C)=O)c(OC(C)=O)c(C)c3O2)cc1.
What is the InChIKey of ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate?
The InChIKey is LZHHVZWEESZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClO8/c1-6-33-26(32)22(28)11-18-7-9-19(10-8-18)34-14-27(5)13-23(31)21-12-20(16(3)29)24(35-17(4)30)15(2)25(21)36-27/h7-10,12,22H,6,11,13-14H2,1-5H3.
What are the key properties of ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate?
ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate has a molecular weight of 516.97 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate is sourced from PubChem (CID 19846288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).