1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea

C25H23FN2O3 — CID 46182207

IUPAC1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea
SMILESCC1(COCc2ccccc2)C=Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIInChI=1S/C25H23FN2O3/c1-25(17-30-16-18-5-3-2-4-6-18)14-13-19-15-22(11-12-23(19)31-25)28-24(29)27-21-9-7-20(26)8-10-21/h2-15H,16-17H2,1H3,(H2,27,28,29)
InChIKeyDCUAZGDJCPKTCH-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.85
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea

1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea (PubChem CID 46182207) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea
PubChem CID46182207
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea
SMILESCC1(COCc2ccccc2)C=Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIInChI=1S/C25H23FN2O3/c1-25(17-30-16-18-5-3-2-4-6-18)14-13-19-15-22(11-12-23(19)31-25)28-24(29)27-21-9-7-20(26)8-10-21/h2-15H,16-17H2,1H3,(H2,27,28,29)
InChIKeyDCUAZGDJCPKTCH-UHFFFAOYSA-N
XLogP5.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea (CID 46182207) is 1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea is CC1(COCc2ccccc2)C=Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea?
The InChIKey is DCUAZGDJCPKTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-25(17-30-16-18-5-3-2-4-6-18)14-13-19-15-22(11-12-23(19)31-25)28-24(29)27-21-9-7-20(26)8-10-21/h2-15H,16-17H2,1H3,(H2,27,28,29).
What are the key properties of 1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea?
1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea has a molecular weight of 418.47 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-methyl-2-(phenylmethoxymethyl)chromen-6-yl]urea is sourced from PubChem (CID 46182207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).