(4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate

C30H32F4O4 — CID 101206938

IUPAC(4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate
SMILESCCCCCCCCCCOc1c(F)c(F)c(-c2ccc(C(=O)Oc3ccc(OC)cc3)cc2)c(F)c1F
InChIInChI=1S/C30H32F4O4/c1-3-4-5-6-7-8-9-10-19-37-29-27(33)25(31)24(26(32)28(29)34)20-11-13-21(14-12-20)30(35)38-23-17-15-22(36-2)16-18-23/h11-18H,3-10,19H2,1-2H3
InChIKeyMWTUNUYBKDDOJC-UHFFFAOYSA-N
MW532.57 g/mol
LogP8.66
Rot. Bonds14

About (4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate

(4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate (PubChem CID 101206938) has the molecular formula C30H32F4O4 and a molecular weight of 532.57 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate
PubChem CID101206938
Molecular FormulaC30H32F4O4
Molecular Weight532.57 g/mol
Exact Mass532.22
IUPAC Name(4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate
SMILESCCCCCCCCCCOc1c(F)c(F)c(-c2ccc(C(=O)Oc3ccc(OC)cc3)cc2)c(F)c1F
InChIInChI=1S/C30H32F4O4/c1-3-4-5-6-7-8-9-10-19-37-29-27(33)25(31)24(26(32)28(29)34)20-11-13-21(14-12-20)30(35)38-23-17-15-22(36-2)16-18-23/h11-18H,3-10,19H2,1-2H3
InChIKeyMWTUNUYBKDDOJC-UHFFFAOYSA-N
XLogP8.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate
CID 101203179
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate?
The IUPAC name of (4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate (CID 101206938) is (4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate?
The canonical SMILES for (4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate is CCCCCCCCCCOc1c(F)c(F)c(-c2ccc(C(=O)Oc3ccc(OC)cc3)cc2)c(F)c1F.
What is the InChIKey of (4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate?
The InChIKey is MWTUNUYBKDDOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4O4/c1-3-4-5-6-7-8-9-10-19-37-29-27(33)25(31)24(26(32)28(29)34)20-11-13-21(14-12-20)30(35)38-23-17-15-22(36-2)16-18-23/h11-18H,3-10,19H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate?
(4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate has a molecular weight of 532.57 g/mol, XLogP of 8.66, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate is sourced from PubChem (CID 101206938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).