4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine

C31H26F3NO3 — CID 19959525

IUPAC4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine
SMILESCOc1cccc(C2=CC(c3ccc(C(F)(F)F)cc3)Oc3cc(N4CCOCC4)c4ccccc4c32)c1
InChIInChI=1S/C31H26F3NO3/c1-36-23-6-4-5-21(17-23)26-18-28(20-9-11-22(12-10-20)31(32,33)34)38-29-19-27(35-13-15-37-16-14-35)24-7-2-3-8-25(24)30(26)29/h2-12,17-19,28H,13-16H2,1H3
InChIKeyWSXOIKDYIVDQJP-UHFFFAOYSA-N
MW517.55 g/mol
LogP7.27
Rot. Bonds4

About 4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine

4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine (PubChem CID 19959525) has the molecular formula C31H26F3NO3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine
PubChem CID19959525
Molecular FormulaC31H26F3NO3
Molecular Weight517.55 g/mol
Exact Mass517.19
IUPAC Name4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine
SMILESCOc1cccc(C2=CC(c3ccc(C(F)(F)F)cc3)Oc3cc(N4CCOCC4)c4ccccc4c32)c1
InChIInChI=1S/C31H26F3NO3/c1-36-23-6-4-5-21(17-23)26-18-28(20-9-11-22(12-10-20)31(32,33)34)38-29-19-27(35-13-15-37-16-14-35)24-7-2-3-8-25(24)30(26)29/h2-12,17-19,28H,13-16H2,1H3
InChIKeyWSXOIKDYIVDQJP-UHFFFAOYSA-N
XLogP7.27
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

5,6-Dihydro-1,2-dimethoxy-6-methyl-4H-dibenzo(de,g)quinoline
CID 821347
1,1,1-Trifluoro-3-((3-(1,1,2,2-tetrafluoroethoxy)benzyl)(3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl)amino)propan-2-ol
CID 10120284
2,8-Dimethoxy-5-[4-[2-(1-piperidinyl)ethoxy]phenyl]-6H-benzo[c]phenanthridine
CID 10918038
(2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 130391940
8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 130392115
1-(3-Methoxyphenyl)-4-[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 145969587
1,1,1-trifluoro-3-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24775008
N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 90675821
1-(2-Naphthalen-2-yloxyethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
CID 145979698
1-[4-(3-Methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol
CID 430517
6-Morpholino-3-(4-morpholinophenyl)-3-phenyl-3h-naphtho[2,1-b]pyran
CID 9806148
4-(3,3-Diphenylbenzo[f]chromen-6-yl)morpholine
CID 22590674

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine?
The IUPAC name of 4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine (CID 19959525) is 4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine.
What is the SMILES notation for 4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine?
The canonical SMILES for 4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine is COc1cccc(C2=CC(c3ccc(C(F)(F)F)cc3)Oc3cc(N4CCOCC4)c4ccccc4c32)c1.
What is the InChIKey of 4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine?
The InChIKey is WSXOIKDYIVDQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO3/c1-36-23-6-4-5-21(17-23)26-18-28(20-9-11-22(12-10-20)31(32,33)34)38-29-19-27(35-13-15-37-16-14-35)24-7-2-3-8-25(24)30(26)29/h2-12,17-19,28H,13-16H2,1H3.
What are the key properties of 4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine?
4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine has a molecular weight of 517.55 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine is sourced from PubChem (CID 19959525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).