2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate

C30H24O5 — CID 146551934

IUPAC2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate
SMILESCC(=O)OCCOc1cc2ccccc2c2c1OC(c1ccccc1)(c1ccc(C=O)cc1)C=C2
InChIInChI=1S/C30H24O5/c1-21(32)33-17-18-34-28-19-23-7-5-6-10-26(23)27-15-16-30(35-29(27)28,24-8-3-2-4-9-24)25-13-11-22(20-31)12-14-25/h2-16,19-20H,17-18H2,1H3
InChIKeyNPLSAVRPHWDORR-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.94
Rot. Bonds7

About 2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate

2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate (PubChem CID 146551934) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate
PubChem CID146551934
Molecular FormulaC30H24O5
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate
SMILESCC(=O)OCCOc1cc2ccccc2c2c1OC(c1ccccc1)(c1ccc(C=O)cc1)C=C2
InChIInChI=1S/C30H24O5/c1-21(32)33-17-18-34-28-19-23-7-5-6-10-26(23)27-15-16-30(35-29(27)28,24-8-3-2-4-9-24)25-13-11-22(20-31)12-14-25/h2-16,19-20H,17-18H2,1H3
InChIKeyNPLSAVRPHWDORR-UHFFFAOYSA-N
XLogP5.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate?
The IUPAC name of 2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate (CID 146551934) is 2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate.
What is the SMILES notation for 2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate?
The canonical SMILES for 2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate is CC(=O)OCCOc1cc2ccccc2c2c1OC(c1ccccc1)(c1ccc(C=O)cc1)C=C2.
What is the InChIKey of 2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate?
The InChIKey is NPLSAVRPHWDORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O5/c1-21(32)33-17-18-34-28-19-23-7-5-6-10-26(23)27-15-16-30(35-29(27)28,24-8-3-2-4-9-24)25-13-11-22(20-31)12-14-25/h2-16,19-20H,17-18H2,1H3.
What are the key properties of 2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate?
2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate has a molecular weight of 464.52 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-formylphenyl)-3-phenylbenzo[f]chromen-5-yl]oxyethyl acetate is sourced from PubChem (CID 146551934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).