methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate

C32H24O3 — CID 22412475

IUPACmethyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate
SMILESCOC(=O)c1c2c(c3ccc4ccccc4c3c1C)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C32H24O3/c1-21-28-25-16-10-9-11-22(25)17-18-26(28)30-27(29(21)31(33)34-2)19-20-32(35-30,23-12-5-3-6-13-23)24-14-7-4-8-15-24/h3-20H,1-2H3
InChIKeyDMBSZGTZMKHRAW-UHFFFAOYSA-N
MW456.54 g/mol
LogP7.44
Rot. Bonds3

About methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate

methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate (PubChem CID 22412475) has the molecular formula C32H24O3 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate.

Molecular Properties

Compound Namemethyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate
PubChem CID22412475
Molecular FormulaC32H24O3
Molecular Weight456.54 g/mol
Exact Mass456.17
IUPAC Namemethyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate
SMILESCOC(=O)c1c2c(c3ccc4ccccc4c3c1C)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C32H24O3/c1-21-28-25-16-10-9-11-22(25)17-18-26(28)30-27(29(21)31(33)34-2)19-20-32(35-30,23-12-5-3-6-13-23)24-14-7-4-8-15-24/h3-20H,1-2H3
InChIKeyDMBSZGTZMKHRAW-UHFFFAOYSA-N
XLogP7.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate?
The IUPAC name of methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate (CID 22412475) is methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate.
What is the SMILES notation for methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate?
The canonical SMILES for methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate is COC(=O)c1c2c(c3ccc4ccccc4c3c1C)OC(c1ccccc1)(c1ccccc1)C=C2.
What is the InChIKey of methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate?
The InChIKey is DMBSZGTZMKHRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O3/c1-21-28-25-16-10-9-11-22(25)17-18-26(28)30-27(29(21)31(33)34-2)19-20-32(35-30,23-12-5-3-6-13-23)24-14-7-4-8-15-24/h3-20H,1-2H3.
What are the key properties of methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate?
methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate is sourced from PubChem (CID 22412475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).