ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate

C29H26Cl2F3NO7 — CID 76603295

IUPACethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(Cl)cc1C(O)c1cccc(OC(F)(F)F)c1Cl
InChIInChI=1S/C29H26Cl2F3NO7/c1-4-41-26(37)13-12-25(36)35(16-17-8-10-19(39-2)15-24(17)40-3)22-11-9-18(30)14-21(22)28(38)20-6-5-7-23(27(20)31)42-29(32,33)34/h5-15,28,38H,4,16H2,1-3H3
InChIKeyLAESDOITYJQJRW-UHFFFAOYSA-N
MW628.43 g/mol
LogP6.64
Rot. Bonds11

About ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate

ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate (PubChem CID 76603295) has the molecular formula C29H26Cl2F3NO7 and a molecular weight of 628.43 g/mol. Its IUPAC name is ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
PubChem CID76603295
Molecular FormulaC29H26Cl2F3NO7
Molecular Weight628.43 g/mol
Exact Mass627.10
IUPAC Nameethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(Cl)cc1C(O)c1cccc(OC(F)(F)F)c1Cl
InChIInChI=1S/C29H26Cl2F3NO7/c1-4-41-26(37)13-12-25(36)35(16-17-8-10-19(39-2)15-24(17)40-3)22-11-9-18(30)14-21(22)28(38)20-6-5-7-23(27(20)31)42-29(32,33)34/h5-15,28,38H,4,16H2,1-3H3
InChIKeyLAESDOITYJQJRW-UHFFFAOYSA-N
XLogP6.64
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.43
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
CID 76603571
ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 76602978
ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 139908763
4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid
CID 68919372
ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
CID 71084501
N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane
CID 143972337
ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate
CID 76577560
2-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941363
ethyl (E)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]-6-phenylhex-2-enoate
CID 101465162
2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170879632
N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 122598460
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate (CID 76603295) is ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(Cl)cc1C(O)c1cccc(OC(F)(F)F)c1Cl.
What is the InChIKey of ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
The InChIKey is LAESDOITYJQJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F3NO7/c1-4-41-26(37)13-12-25(36)35(16-17-8-10-19(39-2)15-24(17)40-3)22-11-9-18(30)14-21(22)28(38)20-6-5-7-23(27(20)31)42-29(32,33)34/h5-15,28,38H,4,16H2,1-3H3.
What are the key properties of ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate has a molecular weight of 628.43 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 76603295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).