ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate

C32H36ClNO6 — CID 67604576

IUPACethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1ccc(OCc2ccccc2)cc1OC
InChIInChI=1S/C32H36ClNO6/c1-6-39-30(36)17-16-29(35)34(21-32(2,3)4)27-15-12-23(33)18-26(27)31(37)25-14-13-24(19-28(25)38-5)40-20-22-10-8-7-9-11-22/h7-19,31,37H,6,20-21H2,1-5H3
InChIKeyZMCJHJXGTAPSOT-UHFFFAOYSA-N
MW566.09 g/mol
LogP6.51
Rot. Bonds11

About ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate

ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate (PubChem CID 67604576) has the molecular formula C32H36ClNO6 and a molecular weight of 566.09 g/mol. Its IUPAC name is ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
PubChem CID67604576
Molecular FormulaC32H36ClNO6
Molecular Weight566.09 g/mol
Exact Mass565.22
IUPAC Nameethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1ccc(OCc2ccccc2)cc1OC
InChIInChI=1S/C32H36ClNO6/c1-6-39-30(36)17-16-29(35)34(21-32(2,3)4)27-15-12-23(33)18-26(27)31(37)25-14-13-24(19-28(25)38-5)40-20-22-10-8-7-9-11-22/h7-19,31,37H,6,20-21H2,1-5H3
InChIKeyZMCJHJXGTAPSOT-UHFFFAOYSA-N
XLogP6.51
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.09
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2,4,6-trimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 139908763
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-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 76603295
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
ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate
CID 53326299
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
2-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941363
1-(4-ethoxy-2-phenylmethoxyphenyl)-3-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 139828459
ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
CID 88581651
N-(5-chloro-2-phenylmethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 143430294
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate (CID 67604576) is ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)N(CC(C)(C)C)c1ccc(Cl)cc1C(O)c1ccc(OCc2ccccc2)cc1OC.
What is the InChIKey of ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
The InChIKey is ZMCJHJXGTAPSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClNO6/c1-6-39-30(36)17-16-29(35)34(21-32(2,3)4)27-15-12-23(33)18-26(27)31(37)25-14-13-24(19-28(25)38-5)40-20-22-10-8-7-9-11-22/h7-19,31,37H,6,20-21H2,1-5H3.
What are the key properties of ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate?
ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate has a molecular weight of 566.09 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxy-4-phenylmethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 67604576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).