[5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid

C24H30BrNO4 — CID 150717467

IUPAC[5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid
SMILESCOc1ccc(C(C(C)C(=O)CCc2ccc(Br)cc2)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C24H30BrNO4/c1-16(21(27)15-8-17-6-11-19(25)12-7-17)22(26(23(28)29)24(2,3)4)18-9-13-20(30-5)14-10-18/h6-7,9-14,16,22H,8,15H2,1-5H3,(H,28,29)
InChIKeyJPEFENIIBKTPFS-UHFFFAOYSA-N
MW476.41 g/mol
LogP6.12
Rot. Bonds8

About [5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid

[5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid (PubChem CID 150717467) has the molecular formula C24H30BrNO4 and a molecular weight of 476.41 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid
PubChem CID150717467
Molecular FormulaC24H30BrNO4
Molecular Weight476.41 g/mol
Exact Mass475.14
IUPAC Name[5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid
SMILESCOc1ccc(C(C(C)C(=O)CCc2ccc(Br)cc2)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C24H30BrNO4/c1-16(21(27)15-8-17-6-11-19(25)12-7-17)22(26(23(28)29)24(2,3)4)18-9-13-20(30-5)14-10-18/h6-7,9-14,16,22H,8,15H2,1-5H3,(H,28,29)
InChIKeyJPEFENIIBKTPFS-UHFFFAOYSA-N
XLogP6.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-1,4-bis(4-methoxyphenyl)pentan-3-one
CID 166438923
[5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid
CID 154072762
(1R)-1-hydroxy-1-(4-methoxyphenyl)-4-phenylbutan-2-one
CID 135044338
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one
CID 86650847
(4R)-4-amino-1-(4-methoxyphenyl)-5-methylhexan-3-one;hydrochloride
CID 159864162
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070
1-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]benzene
CID 55199636
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one
CID 173221425
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid?
The IUPAC name of [5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid (CID 150717467) is [5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid.
What is the SMILES notation for [5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid?
The canonical SMILES for [5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid is COc1ccc(C(C(C)C(=O)CCc2ccc(Br)cc2)N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid?
The InChIKey is JPEFENIIBKTPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO4/c1-16(21(27)15-8-17-6-11-19(25)12-7-17)22(26(23(28)29)24(2,3)4)18-9-13-20(30-5)14-10-18/h6-7,9-14,16,22H,8,15H2,1-5H3,(H,28,29).
What are the key properties of [5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid?
[5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid has a molecular weight of 476.41 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid is sourced from PubChem (CID 150717467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).