bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate

C69H78F6O10 — CID 139697980

IUPACbis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCCC[C@@H](C(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)cc4)C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C69H78F6O10/c1-3-5-7-9-16-20-48-80-56-36-24-50(25-37-56)52-28-40-58(41-29-52)82-64(76)54-32-44-60(45-33-54)84-66(78)62(68(70,71)72)22-18-14-12-11-13-15-19-23-63(69(73,74)75)67(79)85-61-46-34-55(35-47-61)65(77)83-59-42-30-53(31-43-59)51-26-38-57(39-27-51)81-49-21-17-10-8-6-4-2/h24-47,62-63H,3-23,48-49H2,1-2H3/t62-,63-/m0/s1
InChIKeyOHVBITYQMKDGTA-NTGUUYCISA-N
MW1181.36 g/mol
LogP19.32
Rot. Bonds36

About bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate

bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate (PubChem CID 139697980) has the molecular formula C69H78F6O10 and a molecular weight of 1181.36 g/mol. Its IUPAC name is bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate.

Molecular Properties

Compound Namebis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate
PubChem CID139697980
Molecular FormulaC69H78F6O10
Molecular Weight1181.36 g/mol
Exact Mass1180.55
IUPAC Namebis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCCC[C@@H](C(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)cc4)C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C69H78F6O10/c1-3-5-7-9-16-20-48-80-56-36-24-50(25-37-56)52-28-40-58(41-29-52)82-64(76)54-32-44-60(45-33-54)84-66(78)62(68(70,71)72)22-18-14-12-11-13-15-19-23-63(69(73,74)75)67(79)85-61-46-34-55(35-47-61)65(77)83-59-42-30-53(31-43-59)51-26-38-57(39-27-51)81-49-21-17-10-8-6-4-2/h24-47,62-63H,3-23,48-49H2,1-2H3/t62-,63-/m0/s1
InChIKeyOHVBITYQMKDGTA-NTGUUYCISA-N
XLogP19.32
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.36
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate?
The IUPAC name of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate (CID 139697980) is bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate.
What is the SMILES notation for bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate?
The canonical SMILES for bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCCC[C@@H](C(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)cc4)C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate?
The InChIKey is OHVBITYQMKDGTA-NTGUUYCISA-N. The full InChI is InChI=1S/C69H78F6O10/c1-3-5-7-9-16-20-48-80-56-36-24-50(25-37-56)52-28-40-58(41-29-52)82-64(76)54-32-44-60(45-33-54)84-66(78)62(68(70,71)72)22-18-14-12-11-13-15-19-23-63(69(73,74)75)67(79)85-61-46-34-55(35-47-61)65(77)83-59-42-30-53(31-43-59)51-26-38-57(39-27-51)81-49-21-17-10-8-6-4-2/h24-47,62-63H,3-23,48-49H2,1-2H3/t62-,63-/m0/s1.
What are the key properties of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate?
bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate has a molecular weight of 1181.36 g/mol, XLogP of 19.32, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,12S)-2,12-bis(trifluoromethyl)tridecanedioate is sourced from PubChem (CID 139697980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).