[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

C31H39ClN2O5Si — CID 66596925

IUPAC[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
SMILESCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H39ClN2O5Si/c1-31(2,3)40(5,6)39-20-23-18-25(32)27(19-28(23)38-4)33-29(35)14-10-11-21-15-16-24(22-12-8-7-9-13-22)26(17-21)34-30(36)37/h7-9,12-13,15-19,34H,10-11,14,20H2,1-6H3,(H,33,35)(H,36,37)
InChIKeyNNGCJXSJDHCUSI-UHFFFAOYSA-N
MW583.20 g/mol
LogP8.59
Rot. Bonds11

About [5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (PubChem CID 66596925) has the molecular formula C31H39ClN2O5Si and a molecular weight of 583.20 g/mol. Its IUPAC name is [5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
PubChem CID66596925
Molecular FormulaC31H39ClN2O5Si
Molecular Weight583.20 g/mol
Exact Mass582.23
IUPAC Name[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
SMILESCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H39ClN2O5Si/c1-31(2,3)40(5,6)39-20-23-18-25(32)27(19-28(23)38-4)33-29(35)14-10-11-21-15-16-24(22-12-8-7-9-13-22)26(17-21)34-30(36)37/h7-9,12-13,15-19,34H,10-11,14,20H2,1-6H3,(H,33,35)(H,36,37)
InChIKeyNNGCJXSJDHCUSI-UHFFFAOYSA-N
XLogP8.59
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.20
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid
CID 66597218
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597156
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066277
[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597476
[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597113
[5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 154486212
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066265
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) N-[5-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87138778
[5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597660
[5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid
CID 90239803
tert-butyl N-[4-[2-[4-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyphenyl]carbamoylamino]propyl]-2-carbamoyloxyphenyl]phenyl]cyclohexyl]carbamate
CID 90239711
[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid
CID 90241360

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The IUPAC name of [5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (CID 66596925) is [5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The canonical SMILES for [5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The InChIKey is NNGCJXSJDHCUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN2O5Si/c1-31(2,3)40(5,6)39-20-23-18-25(32)27(19-28(23)38-4)33-29(35)14-10-11-21-15-16-24(22-12-8-7-9-13-22)26(17-21)34-30(36)37/h7-9,12-13,15-19,34H,10-11,14,20H2,1-6H3,(H,33,35)(H,36,37).
What are the key properties of [5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid has a molecular weight of 583.20 g/mol, XLogP of 8.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 66596925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).