3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione

C27H28O5 — CID 102111758

IUPAC3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione
SMILESCCCCCCc1cc2c(C)cc3c(c2oc1=O)C(=O)c1c(OC(C)C)cccc1C3=O
InChIInChI=1S/C27H28O5/c1-5-6-7-8-10-17-14-19-16(4)13-20-23(26(19)32-27(17)30)25(29)22-18(24(20)28)11-9-12-21(22)31-15(2)3/h9,11-15H,5-8,10H2,1-4H3
InChIKeyUBHSSEYMFOLXCD-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.79
Rot. Bonds7

About 3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione

3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione (PubChem CID 102111758) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione.

Molecular Properties

Compound Name3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione
PubChem CID102111758
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione
SMILESCCCCCCc1cc2c(C)cc3c(c2oc1=O)C(=O)c1c(OC(C)C)cccc1C3=O
InChIInChI=1S/C27H28O5/c1-5-6-7-8-10-17-14-19-16(4)13-20-23(26(19)32-27(17)30)25(29)22-18(24(20)28)11-9-12-21(22)31-15(2)3/h9,11-15H,5-8,10H2,1-4H3
InChIKeyUBHSSEYMFOLXCD-UHFFFAOYSA-N
XLogP5.79
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione?
The IUPAC name of 3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione (CID 102111758) is 3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione.
What is the SMILES notation for 3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione?
The canonical SMILES for 3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione is CCCCCCc1cc2c(C)cc3c(c2oc1=O)C(=O)c1c(OC(C)C)cccc1C3=O.
What is the InChIKey of 3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione?
The InChIKey is UBHSSEYMFOLXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-5-6-7-8-10-17-14-19-16(4)13-20-23(26(19)32-27(17)30)25(29)22-18(24(20)28)11-9-12-21(22)31-15(2)3/h9,11-15H,5-8,10H2,1-4H3.
What are the key properties of 3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione?
3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione has a molecular weight of 432.52 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-methyl-11-propan-2-yloxynaphtho[2,3-h]chromene-2,7,12-trione is sourced from PubChem (CID 102111758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).