[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

C26H27ClN2O5 — CID 66597476

IUPAC[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
SMILESCCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Cl)cc1CO
InChIInChI=1S/C26H27ClN2O5/c1-2-34-24-15-23(21(27)14-19(24)16-30)28-25(31)10-6-7-17-11-12-20(18-8-4-3-5-9-18)22(13-17)29-26(32)33/h3-5,8-9,11-15,29-30H,2,6-7,10,16H2,1H3,(H,28,31)(H,32,33)
InChIKeyJTOCYLKBYLOKER-UHFFFAOYSA-N
MW482.96 g/mol
LogP5.95
Rot. Bonds10

About [5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (PubChem CID 66597476) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is [5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
PubChem CID66597476
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
SMILESCCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Cl)cc1CO
InChIInChI=1S/C26H27ClN2O5/c1-2-34-24-15-23(21(27)14-19(24)16-30)28-25(31)10-6-7-17-11-12-20(18-8-4-3-5-9-18)22(13-17)29-26(32)33/h3-5,8-9,11-15,29-30H,2,6-7,10,16H2,1H3,(H,28,31)(H,32,33)
InChIKeyJTOCYLKBYLOKER-UHFFFAOYSA-N
XLogP5.95
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66596925
[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597113
[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
[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 90240833
N-(2-chloro-4,5-diethoxyphenyl)-2-phenylacetamide
CID 852877
[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid
CID 90241360
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 66597079
(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
3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate
CID 131744510
[(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-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid
CID 66597218

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The IUPAC name of [5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (CID 66597476) is [5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The canonical SMILES for [5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is CCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Cl)cc1CO.
What is the InChIKey of [5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
The InChIKey is JTOCYLKBYLOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-2-34-24-15-23(21(27)14-19(24)16-30)28-25(31)10-6-7-17-11-12-20(18-8-4-3-5-9-18)22(13-17)29-26(32)33/h3-5,8-9,11-15,29-30H,2,6-7,10,16H2,1H3,(H,28,31)(H,32,33).
What are the key properties of [5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?
[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid has a molecular weight of 482.96 g/mol, XLogP of 5.95, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 66597476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).