3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one

C27H20Cl6O5 — CID 87990334

IUPAC3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one
SMILESCC1(OCc2ccc(Cl)cc2Cl)C(=O)OC(COCc2ccc(Cl)cc2Cl)=C1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H20Cl6O5/c1-27(37-13-17-4-7-20(30)10-23(17)33)25(36-12-16-3-6-19(29)9-22(16)32)24(38-26(27)34)14-35-11-15-2-5-18(28)8-21(15)31/h2-10H,11-14H2,1H3
InChIKeyODVJIHPZHHUUBM-UHFFFAOYSA-N
MW637.17 g/mol
LogP9.08
Rot. Bonds10

About 3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one

3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one (PubChem CID 87990334) has the molecular formula C27H20Cl6O5 and a molecular weight of 637.17 g/mol. Its IUPAC name is 3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one.

Molecular Properties

Compound Name3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one
PubChem CID87990334
Molecular FormulaC27H20Cl6O5
Molecular Weight637.17 g/mol
Exact Mass633.94
IUPAC Name3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one
SMILESCC1(OCc2ccc(Cl)cc2Cl)C(=O)OC(COCc2ccc(Cl)cc2Cl)=C1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H20Cl6O5/c1-27(37-13-17-4-7-20(30)10-23(17)33)25(36-12-16-3-6-19(29)9-22(16)32)24(38-26(27)34)14-35-11-15-2-5-18(28)8-21(15)31/h2-10H,11-14H2,1H3
InChIKeyODVJIHPZHHUUBM-UHFFFAOYSA-N
XLogP9.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.17
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one?
The IUPAC name of 3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one (CID 87990334) is 3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one.
What is the SMILES notation for 3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one?
The canonical SMILES for 3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one is CC1(OCc2ccc(Cl)cc2Cl)C(=O)OC(COCc2ccc(Cl)cc2Cl)=C1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one?
The InChIKey is ODVJIHPZHHUUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl6O5/c1-27(37-13-17-4-7-20(30)10-23(17)33)25(36-12-16-3-6-19(29)9-22(16)32)24(38-26(27)34)14-35-11-15-2-5-18(28)8-21(15)31/h2-10H,11-14H2,1H3.
What are the key properties of 3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one?
3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one has a molecular weight of 637.17 g/mol, XLogP of 9.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-methylfuran-2-one is sourced from PubChem (CID 87990334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).