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

C28H28F3NO4 — CID 162620905

IUPAC[2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone
SMILESCC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccc(C(F)(F)F)cc4)cccc3c2O1
InChIInChI=1S/C28H28F3NO4/c1-27(2)11-10-21-23(26(33)32-12-14-34-15-13-32)16-22-20(25(21)36-27)4-3-5-24(22)35-17-18-6-8-19(9-7-18)28(29,30)31/h3-9,16H,10-15,17H2,1-2H3
InChIKeyBOYFVYAHVVREQM-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.01
Rot. Bonds4

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

[2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone (PubChem CID 162620905) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is [2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone
PubChem CID162620905
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name[2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone
SMILESCC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccc(C(F)(F)F)cc4)cccc3c2O1
InChIInChI=1S/C28H28F3NO4/c1-27(2)11-10-21-23(26(33)32-12-14-34-15-13-32)16-22-20(25(21)36-27)4-3-5-24(22)35-17-18-6-8-19(9-7-18)28(29,30)31/h3-9,16H,10-15,17H2,1-2H3
InChIKeyBOYFVYAHVVREQM-UHFFFAOYSA-N
XLogP6.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone (CID 162620905) is [2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone is CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccc(C(F)(F)F)cc4)cccc3c2O1.
What is the InChIKey of [2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone?
The InChIKey is BOYFVYAHVVREQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-27(2)11-10-21-23(26(33)32-12-14-34-15-13-32)16-22-20(25(21)36-27)4-3-5-24(22)35-17-18-6-8-19(9-7-18)28(29,30)31/h3-9,16H,10-15,17H2,1-2H3.
What are the key properties of [2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone?
[2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone has a molecular weight of 499.53 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydrobenzo[h]chromen-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 162620905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).