CID 57412384

C88H27O4P — CID 57412384

IUPAC—
SMILESCCOC(=O)C(C1=CC(C(=O)OCC)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C173)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C88H27O4P/c1-3-91-85(89)25-20-24(84(86(90)92-4-2)93(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23)87-80-72-64-54-44-36-28-26-27-30-34-32(28)40-48-42(34)52-46-38(30)39-31(27)35-33-29(26)37(36)45-51-41(33)49-43(35)53-47(39)57-56(46)66-60(52)70-62(48)68(58(64)50(40)44)74(80)78(70)82-76(66)77-67(57)61(53)71-63(49)69-59(51)65(55(45)54)73(72)81(87)75(69)79(71)83(77)88(25,82)87/h5-20,25H,3-4H2,1-2H3
InChIKeyAELPXBJUJRDCCE-UHFFFAOYSA-N
MW1179.15 g/mol
LogP20.14
Rot. Bonds8

About CID 57412384

CID 57412384 (PubChem CID 57412384) has the molecular formula C88H27O4P and a molecular weight of 1179.15 g/mol.

Molecular Properties

Compound NameCID 57412384
PubChem CID57412384
Molecular FormulaC88H27O4P
Molecular Weight1179.15 g/mol
Exact Mass1178.16
IUPAC Name—
SMILESCCOC(=O)C(C1=CC(C(=O)OCC)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C173)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C88H27O4P/c1-3-91-85(89)25-20-24(84(86(90)92-4-2)93(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23)87-80-72-64-54-44-36-28-26-27-30-34-32(28)40-48-42(34)52-46-38(30)39-31(27)35-33-29(26)37(36)45-51-41(33)49-43(35)53-47(39)57-56(46)66-60(52)70-62(48)68(58(64)50(40)44)74(80)78(70)82-76(66)77-67(57)61(53)71-63(49)69-59(51)65(55(45)54)73(72)81(87)75(69)79(71)83(77)88(25,82)87/h5-20,25H,3-4H2,1-2H3
InChIKeyAELPXBJUJRDCCE-UHFFFAOYSA-N
XLogP20.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.15
LogP ≤ 520.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 66560808
CID 66560808
ethyl (1S,4R,5R)-5-(4-chlorophenyl)-3-[2-ethoxy-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-nitrocyclopent-2-ene-1-carboxylate
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ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
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1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
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CID 134872819
ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
CID 10716806
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 11016585
ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 10097777
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
ethyl (E)-2-(diphenylphosphorylamino)but-2-enoate
CID 12904300
ethyl 3-benzyloxirane-2-carboxylate
CID 526766

Frequently Asked Questions

What is the IUPAC name of CID 57412384?
The IUPAC name of CID 57412384 (CID 57412384) is not available.
What is the SMILES notation for CID 57412384?
The canonical SMILES for CID 57412384 is CCOC(=O)C(C1=CC(C(=O)OCC)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C173)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 57412384?
The InChIKey is AELPXBJUJRDCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H27O4P/c1-3-91-85(89)25-20-24(84(86(90)92-4-2)93(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23)87-80-72-64-54-44-36-28-26-27-30-34-32(28)40-48-42(34)52-46-38(30)39-31(27)35-33-29(26)37(36)45-51-41(33)49-43(35)53-47(39)57-56(46)66-60(52)70-62(48)68(58(64)50(40)44)74(80)78(70)82-76(66)77-67(57)61(53)71-63(49)69-59(51)65(55(45)54)73(72)81(87)75(69)79(71)83(77)88(25,82)87/h5-20,25H,3-4H2,1-2H3.
What are the key properties of CID 57412384?
CID 57412384 has a molecular weight of 1179.15 g/mol, XLogP of 20.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57412384 is sourced from PubChem (CID 57412384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).