(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol

C29H30FNO3 — CID 118364611

IUPAC(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
SMILESCC1=C(c2ccccc2)[C@@H](c2ccc(OCCN3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C29H30FNO3/c1-20-26-17-24(32)9-12-27(26)34-29(28(20)22-5-3-2-4-6-22)23-7-10-25(11-8-23)33-16-15-31-14-13-21(18-30)19-31/h2-12,17,21,29,32H,13-16,18-19H2,1H3/t21-,29+/m0/s1
InChIKeyQYHJXDXPKIQUQZ-KCWXNJEJSA-N
MW459.56 g/mol
LogP6.13
Rot. Bonds7

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

(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol (PubChem CID 118364611) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is (2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol.

Molecular Properties

Compound Name(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
PubChem CID118364611
Molecular FormulaC29H30FNO3
Molecular Weight459.56 g/mol
Exact Mass459.22
IUPAC Name(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
SMILESCC1=C(c2ccccc2)[C@@H](c2ccc(OCCN3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C29H30FNO3/c1-20-26-17-24(32)9-12-27(26)34-29(28(20)22-5-3-2-4-6-22)23-7-10-25(11-8-23)33-16-15-31-14-13-21(18-30)19-31/h2-12,17,21,29,32H,13-16,18-19H2,1H3/t21-,29+/m0/s1
InChIKeyQYHJXDXPKIQUQZ-KCWXNJEJSA-N
XLogP6.13
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 56.13
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)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol?
The IUPAC name of (2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol (CID 118364611) is (2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol.
What is the SMILES notation for (2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol?
The canonical SMILES for (2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol is CC1=C(c2ccccc2)[C@@H](c2ccc(OCCN3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of (2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol?
The InChIKey is QYHJXDXPKIQUQZ-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H30FNO3/c1-20-26-17-24(32)9-12-27(26)34-29(28(20)22-5-3-2-4-6-22)23-7-10-25(11-8-23)33-16-15-31-14-13-21(18-30)19-31/h2-12,17,21,29,32H,13-16,18-19H2,1H3/t21-,29+/m0/s1.
What are the key properties of (2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol?
(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol has a molecular weight of 459.56 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol is sourced from PubChem (CID 118364611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).