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

C56H62Cl2O10P2 — CID 87354446

IUPACmethyl (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
SMILESCOC(=O)C(C)Oc1c(Cl)ccc(P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)c1-c1c(P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)ccc(Cl)c1O[C@@H](C)C(=O)OC
InChIInChI=1S/C56H62Cl2O10P2/c1-29-21-39(22-30(2)49(29)61-11)69(40-23-31(3)50(62-12)32(4)24-40)45-19-17-43(57)53(67-37(9)55(59)65-15)47(45)48-46(20-18-44(58)54(48)68-38(10)56(60)66-16)70(41-25-33(5)51(63-13)34(6)26-41)42-27-35(7)52(64-14)36(8)28-42/h17-28,37-38H,1-16H3/t37-,38?/m0/s1
InChIKeyUMCRQKASESIZLT-AIQPRDSRSA-N
MW1027.96 g/mol
LogP10.56
Rot. Bonds17

About 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

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 (PubChem CID 87354446) has the molecular formula C56H62Cl2O10P2 and a molecular weight of 1027.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID87354446
Molecular FormulaC56H62Cl2O10P2
Molecular Weight1027.96 g/mol
Exact Mass1026.32
IUPAC Namemethyl (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
SMILESCOC(=O)C(C)Oc1c(Cl)ccc(P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)c1-c1c(P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)ccc(Cl)c1O[C@@H](C)C(=O)OC
InChIInChI=1S/C56H62Cl2O10P2/c1-29-21-39(22-30(2)49(29)61-11)69(40-23-31(3)50(62-12)32(4)24-40)45-19-17-43(57)53(67-37(9)55(59)65-15)47(45)48-46(20-18-44(58)54(48)68-38(10)56(60)66-16)70(41-25-33(5)51(63-13)34(6)26-41)42-27-35(7)52(64-14)36(8)28-42/h17-28,37-38H,1-16H3/t37-,38?/m0/s1
InChIKeyUMCRQKASESIZLT-AIQPRDSRSA-N
XLogP10.56
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.96
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl (2R)-2-(2-chloro-4-formyl-6-methoxyphenoxy)propanoate
CID 42573597
methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 103338073
methyl (2R)-2-(2,5-dichlorophenoxy)propanoate
CID 103337705
methyl (2R)-2-(3,4,5-trimethoxyphenoxy)propanoate
CID 103338197
methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate
CID 65472479
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
methyl 2-(5,7-dichloro-2-methylquinolin-8-yl)oxypropanoate
CID 60626066
methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate
CID 174470563
methyl 2-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79842569
methyl 2-[2-(2-aminopropyl)-4-chloro-6-methoxyphenoxy]propanoate
CID 104667066
methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate
CID 11205004

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)Oc1c(Cl)ccc(P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)c1-c1c(P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)ccc(Cl)c1O[C@@H](C)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is UMCRQKASESIZLT-AIQPRDSRSA-N. The full InChI is InChI=1S/C56H62Cl2O10P2/c1-29-21-39(22-30(2)49(29)61-11)69(40-23-31(3)50(62-12)32(4)24-40)45-19-17-43(57)53(67-37(9)55(59)65-15)47(45)48-46(20-18-44(58)54(48)68-38(10)56(60)66-16)70(41-25-33(5)51(63-13)34(6)26-41)42-27-35(7)52(64-14)36(8)28-42/h17-28,37-38H,1-16H3/t37-,38?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1027.96 g/mol, XLogP of 10.56, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87354446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).