1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid

C22H25BrFNO3 — CID 68723462

IUPAC1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
SMILESC=CCC(O)(CC(C)N(C(=O)O)C(C)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H25BrFNO3/c1-4-13-22(28,18-7-11-20(24)12-8-18)14-15(2)25(21(26)27)16(3)17-5-9-19(23)10-6-17/h4-12,15-16,28H,1,13-14H2,2-3H3,(H,26,27)
InChIKeyXRVCTTPBQHGMFS-UHFFFAOYSA-N
MW450.35 g/mol
LogP5.87
Rot. Bonds8

About 1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid

1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid (PubChem CID 68723462) has the molecular formula C22H25BrFNO3 and a molecular weight of 450.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
PubChem CID68723462
Molecular FormulaC22H25BrFNO3
Molecular Weight450.35 g/mol
Exact Mass449.10
IUPAC Name1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
SMILESC=CCC(O)(CC(C)N(C(=O)O)C(C)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H25BrFNO3/c1-4-13-22(28,18-7-11-20(24)12-8-18)14-15(2)25(21(26)27)16(3)17-5-9-19(23)10-6-17/h4-12,15-16,28H,1,13-14H2,2-3H3,(H,26,27)
InChIKeyXRVCTTPBQHGMFS-UHFFFAOYSA-N
XLogP5.87
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
CID 66857885
ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate
CID 58237928
methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate
CID 58485267
[(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 90346607
3-butan-2-yl-3-(4-fluorophenyl)hex-5-en-1-ol
CID 143838263
N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide
CID 68731785
(2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal
CID 134956868
[(1S)-1-(4-bromophenyl)ethyl]-[4-(tert-butylsulfinylamino)-4-phenylhept-6-enyl]carbamic acid
CID 68551214
2-(4-bromophenyl)-1,1,1-trifluoropent-4-en-2-ol
CID 121006575
1-bromo-4-fluorobenzene;pentanoic acid
CID 175420474
ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
CID 126961913
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid?
The IUPAC name of 1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid (CID 68723462) is 1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid.
What is the SMILES notation for 1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid?
The canonical SMILES for 1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid is C=CCC(O)(CC(C)N(C(=O)O)C(C)c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid?
The InChIKey is XRVCTTPBQHGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFNO3/c1-4-13-22(28,18-7-11-20(24)12-8-18)14-15(2)25(21(26)27)16(3)17-5-9-19(23)10-6-17/h4-12,15-16,28H,1,13-14H2,2-3H3,(H,26,27).
What are the key properties of 1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid?
1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid has a molecular weight of 450.35 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid is sourced from PubChem (CID 68723462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).