7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C27H26O4 — CID 78237705

IUPAC7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCc1ccc(COC2CCC3C(=O)C(Oc4ccc5ccccc5c4)=COC3C2)cc1
InChIInChI=1S/C27H26O4/c1-18-6-8-19(9-7-18)16-29-22-12-13-24-25(15-22)30-17-26(27(24)28)31-23-11-10-20-4-2-3-5-21(20)14-23/h2-11,14,17,22,24-25H,12-13,15-16H2,1H3
InChIKeyXEGIDJZWRUDRRB-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.72
Rot. Bonds5

About 7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78237705) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78237705
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCc1ccc(COC2CCC3C(=O)C(Oc4ccc5ccccc5c4)=COC3C2)cc1
InChIInChI=1S/C27H26O4/c1-18-6-8-19(9-7-18)16-29-22-12-13-24-25(15-22)30-17-26(27(24)28)31-23-11-10-20-4-2-3-5-21(20)14-23/h2-11,14,17,22,24-25H,12-13,15-16H2,1H3
InChIKeyXEGIDJZWRUDRRB-UHFFFAOYSA-N
XLogP5.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78237705) is 7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is Cc1ccc(COC2CCC3C(=O)C(Oc4ccc5ccccc5c4)=COC3C2)cc1.
What is the InChIKey of 7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is XEGIDJZWRUDRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O4/c1-18-6-8-19(9-7-18)16-29-22-12-13-24-25(15-22)30-17-26(27(24)28)31-23-11-10-20-4-2-3-5-21(20)14-23/h2-11,14,17,22,24-25H,12-13,15-16H2,1H3.
What are the key properties of 7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 414.50 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78237705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).