ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate

C78H106Cl2O6P2 — CID 87354319

IUPACethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1c(Cl)ccc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1c(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc(Cl)c1O[C@@H](C)C(=O)OCC
InChIInChI=1S/C78H106Cl2O6P2/c1-29-83-69(81)47(3)85-67-61(79)31-33-63(87(57-39-49(71(5,6)7)35-50(40-57)72(8,9)10)58-41-51(73(11,12)13)36-52(42-58)74(14,15)16)65(67)66-64(34-32-62(80)68(66)86-48(4)70(82)84-30-2)88(59-43-53(75(17,18)19)37-54(44-59)76(20,21)22)60-45-55(77(23,24)25)38-56(46-60)78(26,27)28/h31-48H,29-30H2,1-28H3/t47-,48?/m0/s1
InChIKeyQYBHJAJGYAXDSJ-FMDAZQDHSA-N
MW1272.55 g/mol
LogP19.22
Rot. Bonds15

About ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate

ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate (PubChem CID 87354319) has the molecular formula C78H106Cl2O6P2 and a molecular weight of 1272.55 g/mol. Its IUPAC name is ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate
PubChem CID87354319
Molecular FormulaC78H106Cl2O6P2
Molecular Weight1272.55 g/mol
Exact Mass1270.68
IUPAC Nameethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1c(Cl)ccc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1c(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc(Cl)c1O[C@@H](C)C(=O)OCC
InChIInChI=1S/C78H106Cl2O6P2/c1-29-83-69(81)47(3)85-67-61(79)31-33-63(87(57-39-49(71(5,6)7)35-50(40-57)72(8,9)10)58-41-51(73(11,12)13)36-52(42-58)74(14,15)16)65(67)66-64(34-32-62(80)68(66)86-48(4)70(82)84-30-2)88(59-43-53(75(17,18)19)37-54(44-59)76(20,21)22)60-45-55(77(23,24)25)38-56(46-60)78(26,27)28/h31-48H,29-30H2,1-28H3/t47-,48?/m0/s1
InChIKeyQYBHJAJGYAXDSJ-FMDAZQDHSA-N
XLogP19.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001272.55
LogP ≤ 519.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[3-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-2-[6-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-3-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate
CID 87354446
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
ethyl 2-(2,4-dichloro-3-methylphenoxy)propanoate
CID 14721691
ethyl 2-[4-(2,6-dichloro-3-methylphenoxy)phenoxy]propanoate
CID 11245621
ethyl (2S)-2-(2,6-dipropylphenoxy)propanoate
CID 125497853
ethyl 2-(5-tert-butyl-3-chloro-2-methoxyphenyl)-2-hydroxyacetate
CID 117484496
ethyl 2-[2-chloro-5-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate
CID 139719044
ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7747648
2-[3-chloro-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]acetic acid
CID 110190887
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954967
ethyl 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
CID 169404144

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate (CID 87354319) is ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate is CCOC(=O)C(C)Oc1c(Cl)ccc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1c(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc(Cl)c1O[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate?
The InChIKey is QYBHJAJGYAXDSJ-FMDAZQDHSA-N. The full InChI is InChI=1S/C78H106Cl2O6P2/c1-29-83-69(81)47(3)85-67-61(79)31-33-63(87(57-39-49(71(5,6)7)35-50(40-57)72(8,9)10)58-41-51(73(11,12)13)36-52(42-58)74(14,15)16)65(67)66-64(34-32-62(80)68(66)86-48(4)70(82)84-30-2)88(59-43-53(75(17,18)19)37-54(44-59)76(20,21)22)60-45-55(77(23,24)25)38-56(46-60)78(26,27)28/h31-48H,29-30H2,1-28H3/t47-,48?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate?
ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate has a molecular weight of 1272.55 g/mol, XLogP of 19.22, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-bis(3,5-ditert-butylphenyl)phosphanyl-2-[6-bis(3,5-ditert-butylphenyl)phosphanyl-3-chloro-2-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate is sourced from PubChem (CID 87354319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).