3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol

C27H18F2O4 — CID 155362123

IUPAC3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol
SMILESCc1c(F)c(-c2cc3ccc(O)cc3cc2O)cc(-c2cc3ccc(O)cc3cc2O)c1F
InChIInChI=1S/C27H18F2O4/c1-13-26(28)22(20-8-14-2-4-18(30)6-16(14)10-24(20)32)12-23(27(13)29)21-9-15-3-5-19(31)7-17(15)11-25(21)33/h2-12,30-33H,1H3
InChIKeyCURFGMMEXOKXLJ-UHFFFAOYSA-N
MW444.43 g/mol
LogP6.74
Rot. Bonds2

About 3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol

3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol (PubChem CID 155362123) has the molecular formula C27H18F2O4 and a molecular weight of 444.43 g/mol. Its IUPAC name is 3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol.

Molecular Properties

Compound Name3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol
PubChem CID155362123
Molecular FormulaC27H18F2O4
Molecular Weight444.43 g/mol
Exact Mass444.12
IUPAC Name3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol
SMILESCc1c(F)c(-c2cc3ccc(O)cc3cc2O)cc(-c2cc3ccc(O)cc3cc2O)c1F
InChIInChI=1S/C27H18F2O4/c1-13-26(28)22(20-8-14-2-4-18(30)6-16(14)10-24(20)32)12-23(27(13)29)21-9-15-3-5-19(31)7-17(15)11-25(21)33/h2-12,30-33H,1H3
InChIKeyCURFGMMEXOKXLJ-UHFFFAOYSA-N
XLogP6.74
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol?
The IUPAC name of 3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol (CID 155362123) is 3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol.
What is the SMILES notation for 3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol?
The canonical SMILES for 3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol is Cc1c(F)c(-c2cc3ccc(O)cc3cc2O)cc(-c2cc3ccc(O)cc3cc2O)c1F.
What is the InChIKey of 3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol?
The InChIKey is CURFGMMEXOKXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2O4/c1-13-26(28)22(20-8-14-2-4-18(30)6-16(14)10-24(20)32)12-23(27(13)29)21-9-15-3-5-19(31)7-17(15)11-25(21)33/h2-12,30-33H,1H3.
What are the key properties of 3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol?
3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol has a molecular weight of 444.43 g/mol, XLogP of 6.74, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,6-dihydroxynaphthalen-2-yl)-2,4-difluoro-3-methylphenyl]naphthalene-2,7-diol is sourced from PubChem (CID 155362123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).