6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]

C27H26O3 — CID 19083852

IUPAC6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]
SMILESCCCCCC1=Cc2cc(OC)ccc2OC12C=Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C27H26O3/c1-3-4-5-9-21-17-20-18-22(28-2)12-14-25(20)29-27(21)16-15-24-23-10-7-6-8-19(23)11-13-26(24)30-27/h6-8,10-18H,3-5,9H2,1-2H3
InChIKeyBMSAVPAZGBKOHT-UHFFFAOYSA-N
MW398.50 g/mol
LogP7.01
Rot. Bonds5

About 6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]

6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene] (PubChem CID 19083852) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene].

Molecular Properties

Compound Name6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]
PubChem CID19083852
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]
SMILESCCCCCC1=Cc2cc(OC)ccc2OC12C=Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C27H26O3/c1-3-4-5-9-21-17-20-18-22(28-2)12-14-25(20)29-27(21)16-15-24-23-10-7-6-8-19(23)11-13-26(24)30-27/h6-8,10-18H,3-5,9H2,1-2H3
InChIKeyBMSAVPAZGBKOHT-UHFFFAOYSA-N
XLogP7.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]?
The IUPAC name of 6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene] (CID 19083852) is 6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene].
What is the SMILES notation for 6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]?
The canonical SMILES for 6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene] is CCCCCC1=Cc2cc(OC)ccc2OC12C=Cc1c(ccc3ccccc13)O2.
What is the InChIKey of 6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]?
The InChIKey is BMSAVPAZGBKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-3-4-5-9-21-17-20-18-22(28-2)12-14-25(20)29-27(21)16-15-24-23-10-7-6-8-19(23)11-13-26(24)30-27/h6-8,10-18H,3-5,9H2,1-2H3.
What are the key properties of 6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene]?
6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene] has a molecular weight of 398.50 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-methoxy-3'-pentylspiro[benzo[f]chromene-3,2'-chromene] is sourced from PubChem (CID 19083852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).