[7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone

C28H31NO5 — CID 162667300

IUPAC[7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone
SMILESCOc1cccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(C)(C)O4)c1
InChIInChI=1S/C28H31NO5/c1-28(2)11-10-22-24(27(30)29-12-14-32-15-13-29)17-23-21(26(22)34-28)8-5-9-25(23)33-18-19-6-4-7-20(16-19)31-3/h4-9,16-17H,10-15,18H2,1-3H3
InChIKeyBPJFKCRCJGBXLZ-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.00
Rot. Bonds5

About [7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone

[7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone (PubChem CID 162667300) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is [7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone
PubChem CID162667300
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name[7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone
SMILESCOc1cccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(C)(C)O4)c1
InChIInChI=1S/C28H31NO5/c1-28(2)11-10-22-24(27(30)29-12-14-32-15-13-29)17-23-21(26(22)34-28)8-5-9-25(23)33-18-19-6-4-7-20(16-19)31-3/h4-9,16-17H,10-15,18H2,1-3H3
InChIKeyBPJFKCRCJGBXLZ-UHFFFAOYSA-N
XLogP5.00
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone (CID 162667300) is [7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone is COc1cccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(C)(C)O4)c1.
What is the InChIKey of [7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone?
The InChIKey is BPJFKCRCJGBXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-28(2)11-10-22-24(27(30)29-12-14-32-15-13-29)17-23-21(26(22)34-28)8-5-9-25(23)33-18-19-6-4-7-20(16-19)31-3/h4-9,16-17H,10-15,18H2,1-3H3.
What are the key properties of [7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone?
[7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone has a molecular weight of 461.56 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 162667300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).