[1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate

C66H58F4O4 — CID 118444989

IUPAC[1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate
SMILESCCCCc1ccc(-c2ccc(-c3ccc(C(=O)Oc4ccc5c(c4-c4c(OC(=O)c6ccc(-c7ccc(-c8ccc(CCCC)cc8)c(F)c7F)cc6)ccc6c4CCCC6)CCCC5)cc3)c(F)c2F)cc1
InChIInChI=1S/C66H58F4O4/c1-3-5-11-41-17-21-45(22-18-41)53-35-37-55(63(69)61(53)67)47-25-29-49(30-26-47)65(71)73-57-39-33-43-13-7-9-15-51(43)59(57)60-52-16-10-8-14-44(52)34-40-58(60)74-66(72)50-31-27-48(28-32-50)56-38-36-54(62(68)64(56)70)46-23-19-42(20-24-46)12-6-4-2/h17-40H,3-16H2,1-2H3
InChIKeyUUVWQERTRQRFJC-UHFFFAOYSA-N
MW991.18 g/mol
LogP17.46
Rot. Bonds15

About [1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate

[1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate (PubChem CID 118444989) has the molecular formula C66H58F4O4 and a molecular weight of 991.18 g/mol. Its IUPAC name is [1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate.

Molecular Properties

Compound Name[1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate
PubChem CID118444989
Molecular FormulaC66H58F4O4
Molecular Weight991.18 g/mol
Exact Mass990.43
IUPAC Name[1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate
SMILESCCCCc1ccc(-c2ccc(-c3ccc(C(=O)Oc4ccc5c(c4-c4c(OC(=O)c6ccc(-c7ccc(-c8ccc(CCCC)cc8)c(F)c7F)cc6)ccc6c4CCCC6)CCCC5)cc3)c(F)c2F)cc1
InChIInChI=1S/C66H58F4O4/c1-3-5-11-41-17-21-45(22-18-41)53-35-37-55(63(69)61(53)67)47-25-29-49(30-26-47)65(71)73-57-39-33-43-13-7-9-15-51(43)59(57)60-52-16-10-8-14-44(52)34-40-58(60)74-66(72)50-31-27-48(28-32-50)56-38-36-54(62(68)64(56)70)46-23-19-42(20-24-46)12-6-4-2/h17-40H,3-16H2,1-2H3
InChIKeyUUVWQERTRQRFJC-UHFFFAOYSA-N
XLogP17.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.18
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate?
The IUPAC name of [1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate (CID 118444989) is [1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate.
What is the SMILES notation for [1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate?
The canonical SMILES for [1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate is CCCCc1ccc(-c2ccc(-c3ccc(C(=O)Oc4ccc5c(c4-c4c(OC(=O)c6ccc(-c7ccc(-c8ccc(CCCC)cc8)c(F)c7F)cc6)ccc6c4CCCC6)CCCC5)cc3)c(F)c2F)cc1.
What is the InChIKey of [1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate?
The InChIKey is UUVWQERTRQRFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58F4O4/c1-3-5-11-41-17-21-45(22-18-41)53-35-37-55(63(69)61(53)67)47-25-29-49(30-26-47)65(71)73-57-39-33-43-13-7-9-15-51(43)59(57)60-52-16-10-8-14-44(52)34-40-58(60)74-66(72)50-31-27-48(28-32-50)56-38-36-54(62(68)64(56)70)46-23-19-42(20-24-46)12-6-4-2/h17-40H,3-16H2,1-2H3.
What are the key properties of [1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate?
[1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate has a molecular weight of 991.18 g/mol, XLogP of 17.46, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoyl]oxy-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] 4-[4-(4-butylphenyl)-2,3-difluorophenyl]benzoate is sourced from PubChem (CID 118444989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).