1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid

C27H30O4 — CID 175055126

IUPAC1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCCCCCO)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H20O4.C12H10/c16-11-3-1-2-4-12-19-14-8-5-13(6-9-14)7-10-15(17)18;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h5-10,16H,1-4,11-12H2,(H,17,18);1-10H
InChIKeyBYCYGPQJGNZNQY-UHFFFAOYSA-N
MW418.53 g/mol
LogP6.07
Rot. Bonds10

About 1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid

1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid (PubChem CID 175055126) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is 1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
PubChem CID175055126
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCCCCCO)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H20O4.C12H10/c16-11-3-1-2-4-12-19-14-8-5-13(6-9-14)7-10-15(17)18;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h5-10,16H,1-4,11-12H2,(H,17,18);1-10H
InChIKeyBYCYGPQJGNZNQY-UHFFFAOYSA-N
XLogP6.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
(2-phenylphenyl) 3-[4-(4-hydroxybutoxy)phenyl]prop-2-enoate
CID 141374619
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
4-[4-(8-hydroxyoctoxy)phenyl]benzaldehyde
CID 18979506
3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909195

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid (CID 175055126) is 1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCCCCCCO)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid?
The InChIKey is BYCYGPQJGNZNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.C12H10/c16-11-3-1-2-4-12-19-14-8-5-13(6-9-14)7-10-15(17)18;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h5-10,16H,1-4,11-12H2,(H,17,18);1-10H.
What are the key properties of 1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid?
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid has a molecular weight of 418.53 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 175055126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).