(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid

C26H20FNO5 — CID 118737796

IUPAC(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1-c1c(N(C)c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C26H20FNO5/c1-15-13-17(27)6-10-20(15)24-25(21-11-9-19(29)14-22(21)33-26(24)32)28(2)18-7-3-16(4-8-18)5-12-23(30)31/h3-14,29H,1-2H3,(H,30,31)/b12-5+
InChIKeyMXKFWFABWNUKCB-LFYBBSHMSA-N
MW445.45 g/mol
LogP5.48
Rot. Bonds5

About (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid

(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid (PubChem CID 118737796) has the molecular formula C26H20FNO5 and a molecular weight of 445.45 g/mol. Its IUPAC name is (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid
PubChem CID118737796
Molecular FormulaC26H20FNO5
Molecular Weight445.45 g/mol
Exact Mass445.13
IUPAC Name(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1-c1c(N(C)c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C26H20FNO5/c1-15-13-17(27)6-10-20(15)24-25(21-11-9-19(29)14-22(21)33-26(24)32)28(2)18-7-3-16(4-8-18)5-12-23(30)31/h3-14,29H,1-2H3,(H,30,31)/b12-5+
InChIKeyMXKFWFABWNUKCB-LFYBBSHMSA-N
XLogP5.48
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid (CID 118737796) is (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid is Cc1cc(F)ccc1-c1c(N(C)c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O.
What is the InChIKey of (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid?
The InChIKey is MXKFWFABWNUKCB-LFYBBSHMSA-N. The full InChI is InChI=1S/C26H20FNO5/c1-15-13-17(27)6-10-20(15)24-25(21-11-9-19(29)14-22(21)33-26(24)32)28(2)18-7-3-16(4-8-18)5-12-23(30)31/h3-14,29H,1-2H3,(H,30,31)/b12-5+.
What are the key properties of (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid has a molecular weight of 445.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118737796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).