2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene

C36H50Cl2O2 — CID 100921088

IUPAC2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene
SMILESCCCCCCCCCCCCCCCCC1(C)CCc2c(c(C)c(C)c3oc(-c4ccc(Cl)c(Cl)c4)cc23)O1
InChIInChI=1S/C36H50Cl2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-36(4)23-21-29-30-25-33(28-19-20-31(37)32(38)24-28)39-34(30)26(2)27(3)35(29)40-36/h19-20,24-25H,5-18,21-23H2,1-4H3
InChIKeyBMBLOAUZULYGIL-UHFFFAOYSA-N
MW585.70 g/mol
LogP12.98
Rot. Bonds16

About 2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene

2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene (PubChem CID 100921088) has the molecular formula C36H50Cl2O2 and a molecular weight of 585.70 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene
PubChem CID100921088
Molecular FormulaC36H50Cl2O2
Molecular Weight585.70 g/mol
Exact Mass584.32
IUPAC Name2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene
SMILESCCCCCCCCCCCCCCCCC1(C)CCc2c(c(C)c(C)c3oc(-c4ccc(Cl)c(Cl)c4)cc23)O1
InChIInChI=1S/C36H50Cl2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-36(4)23-21-29-30-25-33(28-19-20-31(37)32(38)24-28)39-34(30)26(2)27(3)35(29)40-36/h19-20,24-25H,5-18,21-23H2,1-4H3
InChIKeyBMBLOAUZULYGIL-UHFFFAOYSA-N
XLogP12.98
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene?
The IUPAC name of 2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene (CID 100921088) is 2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene?
The canonical SMILES for 2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene is CCCCCCCCCCCCCCCCC1(C)CCc2c(c(C)c(C)c3oc(-c4ccc(Cl)c(Cl)c4)cc23)O1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene?
The InChIKey is BMBLOAUZULYGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50Cl2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-36(4)23-21-29-30-25-33(28-19-20-31(37)32(38)24-28)39-34(30)26(2)27(3)35(29)40-36/h19-20,24-25H,5-18,21-23H2,1-4H3.
What are the key properties of 2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene?
2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene has a molecular weight of 585.70 g/mol, XLogP of 12.98, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-7-hexadecyl-4,5,7-trimethyl-8,9-dihydrofuro[3,2-f]chromene is sourced from PubChem (CID 100921088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).