1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea

C28H38BFN2O5 — CID 170516554

IUPAC1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea
SMILESCc1cc(F)c(NC(=O)NCCC2(C)CC2)cc1-c1cc(OCCO)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C28H38BFN2O5/c1-18-13-23(30)24(32-25(34)31-10-9-28(6)7-8-28)17-22(18)19-14-20(16-21(15-19)35-12-11-33)29-36-26(2,3)27(4,5)37-29/h13-17,33H,7-12H2,1-6H3,(H2,31,32,34)
InChIKeyHMIDKLGONXHENQ-UHFFFAOYSA-N
MW512.43 g/mol
LogP4.78
Rot. Bonds9

About 1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea

1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea (PubChem CID 170516554) has the molecular formula C28H38BFN2O5 and a molecular weight of 512.43 g/mol. Its IUPAC name is 1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea
PubChem CID170516554
Molecular FormulaC28H38BFN2O5
Molecular Weight512.43 g/mol
Exact Mass512.29
IUPAC Name1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea
SMILESCc1cc(F)c(NC(=O)NCCC2(C)CC2)cc1-c1cc(OCCO)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C28H38BFN2O5/c1-18-13-23(30)24(32-25(34)31-10-9-28(6)7-8-28)17-22(18)19-14-20(16-21(15-19)35-12-11-33)29-36-26(2,3)27(4,5)37-29/h13-17,33H,7-12H2,1-6H3,(H2,31,32,34)
InChIKeyHMIDKLGONXHENQ-UHFFFAOYSA-N
XLogP4.78
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-chloro-6-(2-hydroxyethoxy)-4-pyridinyl]-2-fluoro-4-methylphenyl]-3-ethylurea
CID 168928664
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-(1-methoxycyclopropyl)ethyl]urea;hydrochloride
CID 118005655
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea
CID 118014445
N-[4-[4-[5-(ethylcarbamoylamino)-4-fluoro-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]cyclopropanecarboxamide
CID 168928337
methyl 1-[4-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265877
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]urea;hydrochloride
CID 118005918
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66652582
N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 162764941
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
1-(2-fluoro-5-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110020612

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea?
The IUPAC name of 1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea (CID 170516554) is 1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea?
The canonical SMILES for 1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea is Cc1cc(F)c(NC(=O)NCCC2(C)CC2)cc1-c1cc(OCCO)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea?
The InChIKey is HMIDKLGONXHENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BFN2O5/c1-18-13-23(30)24(32-25(34)31-10-9-28(6)7-8-28)17-22(18)19-14-20(16-21(15-19)35-12-11-33)29-36-26(2,3)27(4,5)37-29/h13-17,33H,7-12H2,1-6H3,(H2,31,32,34).
What are the key properties of 1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea?
1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea has a molecular weight of 512.43 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[3-(2-hydroxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylphenyl]-3-[2-(1-methylcyclopropyl)ethyl]urea is sourced from PubChem (CID 170516554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).