(2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol

C28H26ClF2NO3 — CID 121410073

IUPAC(2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2ccc(F)cc2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(Cl)c(O)cc21
InChIInChI=1S/C28H26ClF2NO3/c1-17-23-12-25(33)24(29)13-26(23)35-28(27(17)19-2-6-21(31)7-3-19)20-4-8-22(9-5-20)34-11-10-32-15-18(14-30)16-32/h2-9,12-13,18,28,33H,10-11,14-16H2,1H3/t28-/m1/s1
InChIKeyNGWVGEKYBPYCEE-MUUNZHRXSA-N
MW497.97 g/mol
LogP6.53
Rot. Bonds7

About (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol

(2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 121410073) has the molecular formula C28H26ClF2NO3 and a molecular weight of 497.97 g/mol. Its IUPAC name is (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name(2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
PubChem CID121410073
Molecular FormulaC28H26ClF2NO3
Molecular Weight497.97 g/mol
Exact Mass497.16
IUPAC Name(2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2ccc(F)cc2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(Cl)c(O)cc21
InChIInChI=1S/C28H26ClF2NO3/c1-17-23-12-25(33)24(29)13-26(23)35-28(27(17)19-2-6-21(31)7-3-19)20-4-8-22(9-5-20)34-11-10-32-15-18(14-30)16-32/h2-9,12-13,18,28,33H,10-11,14-16H2,1H3/t28-/m1/s1
InChIKeyNGWVGEKYBPYCEE-MUUNZHRXSA-N
XLogP6.53
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol (CID 121410073) is (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2ccc(F)cc2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(Cl)c(O)cc21.
What is the InChIKey of (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is NGWVGEKYBPYCEE-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H26ClF2NO3/c1-17-23-12-25(33)24(29)13-26(23)35-28(27(17)19-2-6-21(31)7-3-19)20-4-8-22(9-5-20)34-11-10-32-15-18(14-30)16-32/h2-9,12-13,18,28,33H,10-11,14-16H2,1H3/t28-/m1/s1.
What are the key properties of (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
(2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 497.97 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 121410073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).