CID 88998312

C29H29BF4O2 — CID 88998312

IUPAC—
SMILES[B]CC1CCC(c2ccc(-c3ccc(-c4ccc(COCCCC)c(F)c4F)cc3)c(F)c2F)OC1
InChIInChI=1S/C29H29BF4O2/c1-2-3-14-35-17-21-9-10-22(27(32)26(21)31)19-5-7-20(8-6-19)23-11-12-24(29(34)28(23)33)25-13-4-18(15-30)16-36-25/h5-12,18,25H,2-4,13-17H2,1H3
InChIKeyBTMFPPOCDXLBEU-UHFFFAOYSA-N
MW496.35 g/mol
LogP7.95
Rot. Bonds9

About CID 88998312

CID 88998312 (PubChem CID 88998312) has the molecular formula C29H29BF4O2 and a molecular weight of 496.35 g/mol.

Molecular Properties

Compound NameCID 88998312
PubChem CID88998312
Molecular FormulaC29H29BF4O2
Molecular Weight496.35 g/mol
Exact Mass496.22
IUPAC Name—
SMILES[B]CC1CCC(c2ccc(-c3ccc(-c4ccc(COCCCC)c(F)c4F)cc3)c(F)c2F)OC1
InChIInChI=1S/C29H29BF4O2/c1-2-3-14-35-17-21-9-10-22(27(32)26(21)31)19-5-7-20(8-6-19)23-11-12-24(29(34)28(23)33)25-13-4-18(15-30)16-36-25/h5-12,18,25H,2-4,13-17H2,1H3
InChIKeyBTMFPPOCDXLBEU-UHFFFAOYSA-N
XLogP7.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.35
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732985
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70820703
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970
5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane
CID 67733078
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane
CID 67732866
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
CID 126764454
2-[4-(4-ethyl-2,3-difluorophenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764444

Frequently Asked Questions

What is the IUPAC name of CID 88998312?
The IUPAC name of CID 88998312 (CID 88998312) is not available.
What is the SMILES notation for CID 88998312?
The canonical SMILES for CID 88998312 is [B]CC1CCC(c2ccc(-c3ccc(-c4ccc(COCCCC)c(F)c4F)cc3)c(F)c2F)OC1.
What is the InChIKey of CID 88998312?
The InChIKey is BTMFPPOCDXLBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BF4O2/c1-2-3-14-35-17-21-9-10-22(27(32)26(21)31)19-5-7-20(8-6-19)23-11-12-24(29(34)28(23)33)25-13-4-18(15-30)16-36-25/h5-12,18,25H,2-4,13-17H2,1H3.
What are the key properties of CID 88998312?
CID 88998312 has a molecular weight of 496.35 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88998312 is sourced from PubChem (CID 88998312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).