7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol

C24H18O3 — CID 11739707

IUPAC7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol
SMILESCc1cccc(-c2c3c(cc4ccc(O)cc24)-c2ccc(O)cc2CO3)c1
InChIInChI=1S/C24H18O3/c1-14-3-2-4-16(9-14)23-21-12-19(26)6-5-15(21)11-22-20-8-7-18(25)10-17(20)13-27-24(22)23/h2-12,25-26H,13H2,1H3
InChIKeyATGRADSMEWCSRF-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.79
Rot. Bonds1

About 7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol

7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol (PubChem CID 11739707) has the molecular formula C24H18O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol.

Molecular Properties

Compound Name7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol
PubChem CID11739707
Molecular FormulaC24H18O3
Molecular Weight354.41 g/mol
Exact Mass354.13
IUPAC Name7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol
SMILESCc1cccc(-c2c3c(cc4ccc(O)cc24)-c2ccc(O)cc2CO3)c1
InChIInChI=1S/C24H18O3/c1-14-3-2-4-16(9-14)23-21-12-19(26)6-5-15(21)11-22-20-8-7-18(25)10-17(20)13-27-24(22)23/h2-12,25-26H,13H2,1H3
InChIKeyATGRADSMEWCSRF-UHFFFAOYSA-N
XLogP5.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol?
The IUPAC name of 7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol (CID 11739707) is 7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol.
What is the SMILES notation for 7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol?
The canonical SMILES for 7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol is Cc1cccc(-c2c3c(cc4ccc(O)cc24)-c2ccc(O)cc2CO3)c1.
What is the InChIKey of 7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol?
The InChIKey is ATGRADSMEWCSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3/c1-14-3-2-4-16(9-14)23-21-12-19(26)6-5-15(21)11-22-20-8-7-18(25)10-17(20)13-27-24(22)23/h2-12,25-26H,13H2,1H3.
What are the key properties of 7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol?
7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol has a molecular weight of 354.41 g/mol, XLogP of 5.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol is sourced from PubChem (CID 11739707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).