[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate

C28H28ClNO4 — CID 6998811

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)C=Cc2ccc(OCc3ccccc3Cl)cc2)c(C)c1
InChIInChI=1S/C28H28ClNO4/c1-18-15-19(2)27(20(3)16-18)30-28(32)21(4)34-26(31)14-11-22-9-12-24(13-10-22)33-17-23-7-5-6-8-25(23)29/h5-16,21H,17H2,1-4H3,(H,30,32)/t21-/m0/s1
InChIKeyXPNRNBNPIBSODC-NRFANRHFSA-N
MW477.99 g/mol
LogP6.43
Rot. Bonds8

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 6998811) has the molecular formula C28H28ClNO4 and a molecular weight of 477.99 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID6998811
Molecular FormulaC28H28ClNO4
Molecular Weight477.99 g/mol
Exact Mass477.17
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)C=Cc2ccc(OCc3ccccc3Cl)cc2)c(C)c1
InChIInChI=1S/C28H28ClNO4/c1-18-15-19(2)27(20(3)16-18)30-28(32)21(4)34-26(31)14-11-22-9-12-24(13-10-22)33-17-23-7-5-6-8-25(23)29/h5-16,21H,17H2,1-4H3,(H,30,32)/t21-/m0/s1
InChIKeyXPNRNBNPIBSODC-NRFANRHFSA-N
XLogP6.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4051270
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486502
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953261
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690193
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568189
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985001
(4-chlorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4050081

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (CID 6998811) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)C=Cc2ccc(OCc3ccccc3Cl)cc2)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is XPNRNBNPIBSODC-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28ClNO4/c1-18-15-19(2)27(20(3)16-18)30-28(32)21(4)34-26(31)14-11-22-9-12-24(13-10-22)33-17-23-7-5-6-8-25(23)29/h5-16,21H,17H2,1-4H3,(H,30,32)/t21-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 477.99 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 6998811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).