(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate

C32H24F5NO6 — CID 121418835

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)OC(CCNC(=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H24F5NO6/c33-25-26(34)28(36)30(29(37)27(25)35)44-31(40)23(15-16-38-32(41)42-18-20-7-3-1-4-8-20)43-24(39)17-19-11-13-22(14-12-19)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,38,41)
InChIKeyLDTIPEPKYUYTTB-UHFFFAOYSA-N
MW613.54 g/mol
LogP6.43
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate

(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate (PubChem CID 121418835) has the molecular formula C32H24F5NO6 and a molecular weight of 613.54 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate
PubChem CID121418835
Molecular FormulaC32H24F5NO6
Molecular Weight613.54 g/mol
Exact Mass613.15
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)OC(CCNC(=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H24F5NO6/c33-25-26(34)28(36)30(29(37)27(25)35)44-31(40)23(15-16-38-32(41)42-18-20-7-3-1-4-8-20)43-24(39)17-19-11-13-22(14-12-19)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,38,41)
InChIKeyLDTIPEPKYUYTTB-UHFFFAOYSA-N
XLogP6.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] octanoate
CID 130434244
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
5-(4-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103819682
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 90958384
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
benzyl N-(3,4-dihydroxybutyl)carbamate
CID 66736526
benzyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 125117230
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate (CID 121418835) is (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate is O=C(Cc1ccc(-c2ccccc2)cc1)OC(CCNC(=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate?
The InChIKey is LDTIPEPKYUYTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F5NO6/c33-25-26(34)28(36)30(29(37)27(25)35)44-31(40)23(15-16-38-32(41)42-18-20-7-3-1-4-8-20)43-24(39)17-19-11-13-22(14-12-19)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,38,41).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate?
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate has a molecular weight of 613.54 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)-2-[2-(4-phenylphenyl)acetyl]oxybutanoate is sourced from PubChem (CID 121418835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).