4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene

C38H44N4O4 — CID 162100882

IUPAC4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(C(C)(C)N=C=O)c1.C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(O)cc2)c1.Nc1ccc(O)cc1
InChIInChI=1S/C19H22N2O2.C13H15NO.C6H7NO/c1-13(2)14-6-5-7-15(12-14)19(3,4)21-18(23)20-16-8-10-17(22)11-9-16;1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;7-5-1-3-6(8)4-2-5/h5-12,22H,1H2,2-4H3,(H2,20,21,23);5-8H,1H2,2-4H3;1-4,8H,7H2
InChIKeyZEWCUTRNQBFZPG-UHFFFAOYSA-N
MW620.79 g/mol
LogP8.75
Rot. Bonds7

About 4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene

4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene (PubChem CID 162100882) has the molecular formula C38H44N4O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is 4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene
PubChem CID162100882
Molecular FormulaC38H44N4O4
Molecular Weight620.79 g/mol
Exact Mass620.34
IUPAC Name4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(C(C)(C)N=C=O)c1.C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(O)cc2)c1.Nc1ccc(O)cc1
InChIInChI=1S/C19H22N2O2.C13H15NO.C6H7NO/c1-13(2)14-6-5-7-15(12-14)19(3,4)21-18(23)20-16-8-10-17(22)11-9-16;1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;7-5-1-3-6(8)4-2-5/h5-12,22H,1H2,2-4H3,(H2,20,21,23);5-8H,1H2,2-4H3;1-4,8H,7H2
InChIKeyZEWCUTRNQBFZPG-UHFFFAOYSA-N
XLogP8.75
TPSA137.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 58.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea
CID 4246352
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 89031587
1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid
CID 87222174
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2308142
1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
CID 144576138
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-pyrimidin-2-ylurea
CID 2312275
2-amino-4-methyl-1H-pyrimidin-6-one;iodomethane;bis(1-iodo-1-tritioethane);1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 159623493
1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 59816790
1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 158658464

Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene?
The IUPAC name of 4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene (CID 162100882) is 4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene.
What is the SMILES notation for 4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene?
The canonical SMILES for 4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene is C=C(C)c1cccc(C(C)(C)N=C=O)c1.C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(O)cc2)c1.Nc1ccc(O)cc1.
What is the InChIKey of 4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene?
The InChIKey is ZEWCUTRNQBFZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C13H15NO.C6H7NO/c1-13(2)14-6-5-7-15(12-14)19(3,4)21-18(23)20-16-8-10-17(22)11-9-16;1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;7-5-1-3-6(8)4-2-5/h5-12,22H,1H2,2-4H3,(H2,20,21,23);5-8H,1H2,2-4H3;1-4,8H,7H2.
What are the key properties of 4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene?
4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene has a molecular weight of 620.79 g/mol, XLogP of 8.75, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene is sourced from PubChem (CID 162100882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).