(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol

C27H25F3O4 — CID 89139577

IUPAC(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol
SMILESC=C(O)/C=C/c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(OCCCC)cc1
InChIInChI=1S/C27H25F3O4/c1-3-4-17-32-23-13-15-24(16-14-23)33-26-18-22(8-7-21(26)6-5-19(2)31)20-9-11-25(12-10-20)34-27(28,29)30/h5-16,18,31H,2-4,17H2,1H3/b6-5+
InChIKeyKIBDRCUQYKSBQL-AATRIKPKSA-N
MW470.49 g/mol
LogP8.31
Rot. Bonds10

About (3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol

(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol (PubChem CID 89139577) has the molecular formula C27H25F3O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is (3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol.

Molecular Properties

Compound Name(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol
PubChem CID89139577
Molecular FormulaC27H25F3O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol
SMILESC=C(O)/C=C/c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(OCCCC)cc1
InChIInChI=1S/C27H25F3O4/c1-3-4-17-32-23-13-15-24(16-14-23)33-26-18-22(8-7-21(26)6-5-19(2)31)20-9-11-25(12-10-20)34-27(28,29)30/h5-16,18,31H,2-4,17H2,1H3/b6-5+
InChIKeyKIBDRCUQYKSBQL-AATRIKPKSA-N
XLogP8.31
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008029
(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 89139566
3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893
2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 90919320
ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 142370018
2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008111
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene
CID 163524419
ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate
CID 58007982
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659
(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008126
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398

Frequently Asked Questions

What is the IUPAC name of (3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol?
The IUPAC name of (3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol (CID 89139577) is (3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol.
What is the SMILES notation for (3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol?
The canonical SMILES for (3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol is C=C(O)/C=C/c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(OCCCC)cc1.
What is the InChIKey of (3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol?
The InChIKey is KIBDRCUQYKSBQL-AATRIKPKSA-N. The full InChI is InChI=1S/C27H25F3O4/c1-3-4-17-32-23-13-15-24(16-14-23)33-26-18-22(8-7-21(26)6-5-19(2)31)20-9-11-25(12-10-20)34-27(28,29)30/h5-16,18,31H,2-4,17H2,1H3/b6-5+.
What are the key properties of (3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol?
(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol has a molecular weight of 470.49 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol is sourced from PubChem (CID 89139577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).