CID 10676494

C39H35F2O5 — CID 10676494

IUPAC—
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4cccc([C]5[CH][CH][CH][CH]5)c4)cc3)cc2)c(F)c1F
InChIInChI=1S/C39H35F2O5/c1-2-3-4-5-6-9-25-44-35-24-23-34(36(40)37(35)41)28-15-19-32(20-16-28)45-38(42)29-17-21-33(22-18-29)46-39(43)31-14-10-13-30(26-31)27-11-7-8-12-27/h7-8,10-24,26H,2-6,9,25H2,1H3
InChIKeyBCVRMRQLUQJGIU-UHFFFAOYSA-N
MW621.70 g/mol
LogP9.56
Rot. Bonds14

About CID 10676494

CID 10676494 (PubChem CID 10676494) has the molecular formula C39H35F2O5 and a molecular weight of 621.70 g/mol.

Molecular Properties

Compound NameCID 10676494
PubChem CID10676494
Molecular FormulaC39H35F2O5
Molecular Weight621.70 g/mol
Exact Mass621.25
IUPAC Name—
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4cccc([C]5[CH][CH][CH][CH]5)c4)cc3)cc2)c(F)c1F
InChIInChI=1S/C39H35F2O5/c1-2-3-4-5-6-9-25-44-35-24-23-34(36(40)37(35)41)28-15-19-32(20-16-28)45-38(42)29-17-21-33(22-18-29)46-39(43)31-14-10-13-30(26-31)27-11-7-8-12-27/h7-8,10-24,26H,2-6,9,25H2,1H3
InChIKeyBCVRMRQLUQJGIU-UHFFFAOYSA-N
XLogP9.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
CID 10553730
CID 10553730
CID 10651757
CID 10651757
CID 11799857
CID 11799857
[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
CID 102274779
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
CID 89430936
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866

Frequently Asked Questions

What is the IUPAC name of CID 10676494?
The IUPAC name of CID 10676494 (CID 10676494) is not available.
What is the SMILES notation for CID 10676494?
The canonical SMILES for CID 10676494 is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4cccc([C]5[CH][CH][CH][CH]5)c4)cc3)cc2)c(F)c1F.
What is the InChIKey of CID 10676494?
The InChIKey is BCVRMRQLUQJGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F2O5/c1-2-3-4-5-6-9-25-44-35-24-23-34(36(40)37(35)41)28-15-19-32(20-16-28)45-38(42)29-17-21-33(22-18-29)46-39(43)31-14-10-13-30(26-31)27-11-7-8-12-27/h7-8,10-24,26H,2-6,9,25H2,1H3.
What are the key properties of CID 10676494?
CID 10676494 has a molecular weight of 621.70 g/mol, XLogP of 9.56, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10676494 is sourced from PubChem (CID 10676494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).