cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate

C27H32CsNO6 — CID 132557558

IUPACcesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate
SMILESCCO/C([O-])=C(/Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)/C=C/C(=O)OC(C)(C)C.[Cs+]
InChIInChI=1S/C27H33NO6.Cs/c1-6-33-26(31)23(18-20-10-8-7-9-11-20)28(19-21-12-14-22(32-5)15-13-21)24(29)16-17-25(30)34-27(2,3)4;/h7-17,31H,6,18-19H2,1-5H3;/q;+1/p-1/b17-16+,26-23-;
InChIKeySUUOPWZCFCBCPF-YJEAQPHPSA-M
MW599.46 g/mol
LogP0.73
Rot. Bonds10

About cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate

cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate (PubChem CID 132557558) has the molecular formula C27H32CsNO6 and a molecular weight of 599.46 g/mol. Its IUPAC name is cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate.

Molecular Properties

Compound Namecesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate
PubChem CID132557558
Molecular FormulaC27H32CsNO6
Molecular Weight599.46 g/mol
Exact Mass599.13
IUPAC Namecesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate
SMILESCCO/C([O-])=C(/Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)/C=C/C(=O)OC(C)(C)C.[Cs+]
InChIInChI=1S/C27H33NO6.Cs/c1-6-33-26(31)23(18-20-10-8-7-9-11-20)28(19-21-12-14-22(32-5)15-13-21)24(29)16-17-25(30)34-27(2,3)4;/h7-17,31H,6,18-19H2,1-5H3;/q;+1/p-1/b17-16+,26-23-;
InChIKeySUUOPWZCFCBCPF-YJEAQPHPSA-M
XLogP0.73
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.46
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate
CID 170993459
2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 70347362
ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate
CID 166069435
ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate
CID 11028225
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46988817
tert-butyl N-(N-benzyl-4-methoxyanilino)carbamate
CID 122213269
N-(4-methoxyphenyl)-2-methyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 43820761
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308
methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 176807989
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
CID 18624151
ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 25199035

Frequently Asked Questions

What is the IUPAC name of cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate?
The IUPAC name of cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate (CID 132557558) is cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate.
What is the SMILES notation for cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate?
The canonical SMILES for cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate is CCO/C([O-])=C(/Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)/C=C/C(=O)OC(C)(C)C.[Cs+].
What is the InChIKey of cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate?
The InChIKey is SUUOPWZCFCBCPF-YJEAQPHPSA-M. The full InChI is InChI=1S/C27H33NO6.Cs/c1-6-33-26(31)23(18-20-10-8-7-9-11-20)28(19-21-12-14-22(32-5)15-13-21)24(29)16-17-25(30)34-27(2,3)4;/h7-17,31H,6,18-19H2,1-5H3;/q;+1/p-1/b17-16+,26-23-;.
What are the key properties of cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate?
cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate has a molecular weight of 599.46 g/mol, XLogP of 0.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate is sourced from PubChem (CID 132557558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).