ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate

C34H28ClF4NO4 — CID 69206359

IUPACethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate
SMILESCCOC(=O)C=CC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OC
InChIInChI=1S/C34H28ClF4NO4/c1-3-44-32(41)17-14-27(18-21-4-6-22(7-5-21)25-10-15-30(36)29(35)20-25)40-33(42)28-19-24(11-16-31(28)43-2)23-8-12-26(13-9-23)34(37,38)39/h4-17,19-20,27H,3,18H2,1-2H3,(H,40,42)
InChIKeyWNACBBVNUKOUKT-UHFFFAOYSA-N
MW626.05 g/mol
LogP8.30
Rot. Bonds10

About ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate

ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate (PubChem CID 69206359) has the molecular formula C34H28ClF4NO4 and a molecular weight of 626.05 g/mol. Its IUPAC name is ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate
PubChem CID69206359
Molecular FormulaC34H28ClF4NO4
Molecular Weight626.05 g/mol
Exact Mass625.16
IUPAC Nameethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate
SMILESCCOC(=O)C=CC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OC
InChIInChI=1S/C34H28ClF4NO4/c1-3-44-32(41)17-14-27(18-21-4-6-22(7-5-21)25-10-15-30(36)29(35)20-25)40-33(42)28-19-24(11-16-31(28)43-2)23-8-12-26(13-9-23)34(37,38)39/h4-17,19-20,27H,3,18H2,1-2H3,(H,40,42)
InChIKeyWNACBBVNUKOUKT-UHFFFAOYSA-N
XLogP8.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.05
LogP ≤ 58.30
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

methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
N-[(1R)-2-[4-(3-chloro-4-fluorophenoxy)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methoxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 91209144
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 72959886
N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide
CID 143002037
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 162603426
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 91238770
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl chloride
CID 86032170
5-chloro-2-methoxy-N-(1-oxo-3-phenylpropan-2-yl)benzamide
CID 153385786
N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 11239188

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate?
The IUPAC name of ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate (CID 69206359) is ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate.
What is the SMILES notation for ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate?
The canonical SMILES for ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate is CCOC(=O)C=CC(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OC.
What is the InChIKey of ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate?
The InChIKey is WNACBBVNUKOUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF4NO4/c1-3-44-32(41)17-14-27(18-21-4-6-22(7-5-21)25-10-15-30(36)29(35)20-25)40-33(42)28-19-24(11-16-31(28)43-2)23-8-12-26(13-9-23)34(37,38)39/h4-17,19-20,27H,3,18H2,1-2H3,(H,40,42).
What are the key properties of ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate?
ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate has a molecular weight of 626.05 g/mol, XLogP of 8.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate is sourced from PubChem (CID 69206359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).