methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate

C29H22O5 — CID 15332725

IUPACmethyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1OC(C)=O)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C29H22O5/c1-19(30)33-27-23-16-10-9-15-22(23)26-24(25(27)28(31)32-2)17-18-29(34-26,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-18H,1-2H3
InChIKeyYDJGYKQKENIOEK-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.90
Rot. Bonds4

About methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate

methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate (PubChem CID 15332725) has the molecular formula C29H22O5 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
PubChem CID15332725
Molecular FormulaC29H22O5
Molecular Weight450.49 g/mol
Exact Mass450.15
IUPAC Namemethyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1OC(C)=O)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C29H22O5/c1-19(30)33-27-23-16-10-9-15-22(23)26-24(25(27)28(31)32-2)17-18-29(34-26,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-18H,1-2H3
InChIKeyYDJGYKQKENIOEK-UHFFFAOYSA-N
XLogP5.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate (CID 15332725) is methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3ccccc3c1OC(C)=O)OC(c1ccccc1)(c1ccccc1)C=C2.
What is the InChIKey of methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The InChIKey is YDJGYKQKENIOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O5/c1-19(30)33-27-23-16-10-9-15-22(23)26-24(25(27)28(31)32-2)17-18-29(34-26,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-18H,1-2H3.
What are the key properties of methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate?
methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 15332725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).