1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea

C18H18F2N2O3 — CID 99778476

IUPAC1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
SMILESO=C(N[C@H](CO)Cc1ccccc1)N[C@@H]1COc2cc(F)cc(F)c21
InChIInChI=1S/C18H18F2N2O3/c19-12-7-14(20)17-15(10-25-16(17)8-12)22-18(24)21-13(9-23)6-11-4-2-1-3-5-11/h1-5,7-8,13,15,23H,6,9-10H2,(H2,21,22,24)/t13-,15+/m0/s1
InChIKeyGXGLRLNIIMVCEY-DZGCQCFKSA-N
MW348.35 g/mol
LogP2.30
Rot. Bonds5

About 1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea

1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea (PubChem CID 99778476) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
PubChem CID99778476
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
SMILESO=C(N[C@H](CO)Cc1ccccc1)N[C@@H]1COc2cc(F)cc(F)c21
InChIInChI=1S/C18H18F2N2O3/c19-12-7-14(20)17-15(10-25-16(17)8-12)22-18(24)21-13(9-23)6-11-4-2-1-3-5-11/h1-5,7-8,13,15,23H,6,9-10H2,(H2,21,22,24)/t13-,15+/m0/s1
InChIKeyGXGLRLNIIMVCEY-DZGCQCFKSA-N
XLogP2.30
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea (CID 99778476) is 1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea is O=C(N[C@H](CO)Cc1ccccc1)N[C@@H]1COc2cc(F)cc(F)c21.
What is the InChIKey of 1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
The InChIKey is GXGLRLNIIMVCEY-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c19-12-7-14(20)17-15(10-25-16(17)8-12)22-18(24)21-13(9-23)6-11-4-2-1-3-5-11/h1-5,7-8,13,15,23H,6,9-10H2,(H2,21,22,24)/t13-,15+/m0/s1.
What are the key properties of 1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea has a molecular weight of 348.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 99778476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).