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

C23H27BrFNO3 — CID 66857885

IUPAC[(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
SMILESC=CCC(O)(CC(C)N(C(=O)O)[C@@H](CC)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H27BrFNO3/c1-4-14-23(29,18-8-12-20(25)13-9-18)15-16(3)26(22(27)28)21(5-2)17-6-10-19(24)11-7-17/h4,6-13,16,21,29H,1,5,14-15H2,2-3H3,(H,27,28)/t16?,21-,23?/m0/s1
InChIKeyJNTQXFSGUUIDBP-JCVMYPOKSA-N
MW464.38 g/mol
LogP6.26
Rot. Bonds9

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

[(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid (PubChem CID 66857885) has the molecular formula C23H27BrFNO3 and a molecular weight of 464.38 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
PubChem CID66857885
Molecular FormulaC23H27BrFNO3
Molecular Weight464.38 g/mol
Exact Mass463.12
IUPAC Name[(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
SMILESC=CCC(O)(CC(C)N(C(=O)O)[C@@H](CC)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H27BrFNO3/c1-4-14-23(29,18-8-12-20(25)13-9-18)15-16(3)26(22(27)28)21(5-2)17-6-10-19(24)11-7-17/h4,6-13,16,21,29H,1,5,14-15H2,2-3H3,(H,27,28)/t16?,21-,23?/m0/s1
InChIKeyJNTQXFSGUUIDBP-JCVMYPOKSA-N
XLogP6.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid?
The IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid (CID 66857885) is [(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid?
The canonical SMILES for [(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid is C=CCC(O)(CC(C)N(C(=O)O)[C@@H](CC)c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid?
The InChIKey is JNTQXFSGUUIDBP-JCVMYPOKSA-N. The full InChI is InChI=1S/C23H27BrFNO3/c1-4-14-23(29,18-8-12-20(25)13-9-18)15-16(3)26(22(27)28)21(5-2)17-6-10-19(24)11-7-17/h4,6-13,16,21,29H,1,5,14-15H2,2-3H3,(H,27,28)/t16?,21-,23?/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid?
[(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid has a molecular weight of 464.38 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid is sourced from PubChem (CID 66857885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).