3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea

C31H32FN3O3 — CID 123432033

IUPAC3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea
SMILESC=CC(C)(F)Oc1ccc(NC(=O)N(Cc2cccc(-c3cnc4ccc(OC)cc4c3)c2)C(C)C)cc1
InChIInChI=1S/C31H32FN3O3/c1-6-31(4,32)38-27-12-10-26(11-13-27)34-30(36)35(21(2)3)20-22-8-7-9-23(16-22)25-17-24-18-28(37-5)14-15-29(24)33-19-25/h6-19,21H,1,20H2,2-5H3,(H,34,36)
InChIKeyWNZJYEGZKUTFHU-UHFFFAOYSA-N
MW513.61 g/mol
LogP7.60
Rot. Bonds9

About 3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea

3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea (PubChem CID 123432033) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea
PubChem CID123432033
Molecular FormulaC31H32FN3O3
Molecular Weight513.61 g/mol
Exact Mass513.24
IUPAC Name3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea
SMILESC=CC(C)(F)Oc1ccc(NC(=O)N(Cc2cccc(-c3cnc4ccc(OC)cc4c3)c2)C(C)C)cc1
InChIInChI=1S/C31H32FN3O3/c1-6-31(4,32)38-27-12-10-26(11-13-27)34-30(36)35(21(2)3)20-22-8-7-9-23(16-22)25-17-24-18-28(37-5)14-15-29(24)33-19-25/h6-19,21H,1,20H2,2-5H3,(H,34,36)
InChIKeyWNZJYEGZKUTFHU-UHFFFAOYSA-N
XLogP7.60
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
CID 90014582
ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate
CID 118073326
1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162592763
3-(4-methoxyphenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 3629424
3-(4-bromophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90015026
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid
CID 117077804
3-(4-fluorophenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 17275378
1-(2-hydroxypropyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-propan-2-ylurea
CID 111969776
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea
CID 17275377
1-benzyl-3-(3,4-dimethoxyphenyl)-1-propan-2-ylurea
CID 108866155
1-(2-aminoethyl)-3-(4-methoxyphenyl)-1-propan-2-ylurea
CID 55151509
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea?
The IUPAC name of 3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea (CID 123432033) is 3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea?
The canonical SMILES for 3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea is C=CC(C)(F)Oc1ccc(NC(=O)N(Cc2cccc(-c3cnc4ccc(OC)cc4c3)c2)C(C)C)cc1.
What is the InChIKey of 3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea?
The InChIKey is WNZJYEGZKUTFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-6-31(4,32)38-27-12-10-26(11-13-27)34-30(36)35(21(2)3)20-22-8-7-9-23(16-22)25-17-24-18-28(37-5)14-15-29(24)33-19-25/h6-19,21H,1,20H2,2-5H3,(H,34,36).
What are the key properties of 3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea?
3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea has a molecular weight of 513.61 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 123432033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).