2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

C29H30FNO5 — CID 67965806

IUPAC2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OC/C=C(/c2ccc(F)cc2)c2ccc(CN3CCOCC3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C29H30FNO5/c1-21-18-26(10-11-28(21)36-20-29(32)33)35-15-12-27(24-6-8-25(30)9-7-24)23-4-2-22(3-5-23)19-31-13-16-34-17-14-31/h2-12,18H,13-17,19-20H2,1H3,(H,32,33)/b27-12+
InChIKeyQSMPSRSKSWPFPD-KKMKTNMSSA-N
MW491.56 g/mol
LogP4.94
Rot. Bonds10

About 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 67965806) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
PubChem CID67965806
Molecular FormulaC29H30FNO5
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OC/C=C(/c2ccc(F)cc2)c2ccc(CN3CCOCC3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C29H30FNO5/c1-21-18-26(10-11-28(21)36-20-29(32)33)35-15-12-27(24-6-8-25(30)9-7-24)23-4-2-22(3-5-23)19-31-13-16-34-17-14-31/h2-12,18H,13-17,19-20H2,1H3,(H,32,33)/b27-12+
InChIKeyQSMPSRSKSWPFPD-KKMKTNMSSA-N
XLogP4.94
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67146619
2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 23633279
2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 23633422
2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid
CID 59448148
2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421
2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 129167647
2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 46736007
ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate
CID 163382581
2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid
CID 67146520
2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67146502
methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 91160101
2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]phenyl]acetic acid
CID 10177794

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 67965806) is 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OC/C=C(/c2ccc(F)cc2)c2ccc(CN3CCOCC3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The InChIKey is QSMPSRSKSWPFPD-KKMKTNMSSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-21-18-26(10-11-28(21)36-20-29(32)33)35-15-12-27(24-6-8-25(30)9-7-24)23-4-2-22(3-5-23)19-31-13-16-34-17-14-31/h2-12,18H,13-17,19-20H2,1H3,(H,32,33)/b27-12+.
What are the key properties of 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 491.56 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 67965806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).