methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate

C28H31NO3 — CID 7033990

IUPACmethyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate
SMILESCCCCc1ccc(N[C@H](CC(=O)c2ccc(C)cc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C28H31NO3/c1-4-5-6-21-9-17-25(18-10-21)29-26(19-27(30)23-11-7-20(2)8-12-23)22-13-15-24(16-14-22)28(31)32-3/h7-18,26,29H,4-6,19H2,1-3H3/t26-/m1/s1
InChIKeyJEMQJMOSYVNDHX-AREMUKBSSA-N
MW429.56 g/mol
LogP6.55
Rot. Bonds10

About methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate

methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate (PubChem CID 7033990) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate
PubChem CID7033990
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Namemethyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate
SMILESCCCCc1ccc(N[C@H](CC(=O)c2ccc(C)cc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C28H31NO3/c1-4-5-6-21-9-17-25(18-10-21)29-26(19-27(30)23-11-7-20(2)8-12-23)22-13-15-24(16-14-22)28(31)32-3/h7-18,26,29H,4-6,19H2,1-3H3/t26-/m1/s1
InChIKeyJEMQJMOSYVNDHX-AREMUKBSSA-N
XLogP6.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
CID 17384326
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
3-(4-ethylanilino)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593528
3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one
CID 17384476
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
3-(4-bromoanilino)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 132593499
ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate
CID 171975803
hexane;methyl 4-methylbenzoate
CID 143689226
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
(3R)-3-(4-ethylanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 100816884

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate (CID 7033990) is methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate is CCCCc1ccc(N[C@H](CC(=O)c2ccc(C)cc2)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate?
The InChIKey is JEMQJMOSYVNDHX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31NO3/c1-4-5-6-21-9-17-25(18-10-21)29-26(19-27(30)23-11-7-20(2)8-12-23)22-13-15-24(16-14-22)28(31)32-3/h7-18,26,29H,4-6,19H2,1-3H3/t26-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate?
methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate has a molecular weight of 429.56 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate is sourced from PubChem (CID 7033990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).