4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol

C31H29ClO3 — CID 22504567

IUPAC4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol
SMILESOc1ccc(/C(CCCl)=C(\c2ccccc2)c2ccc(OCCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H29ClO3/c32-20-19-30(25-11-15-28(33)16-12-25)31(26-9-5-2-6-10-26)27-13-17-29(18-14-27)35-22-21-34-23-24-7-3-1-4-8-24/h1-18,33H,19-23H2/b31-30+
InChIKeyKHBJZHMMPJKFIF-NVQSTNCTSA-N
MW485.02 g/mol
LogP7.58
Rot. Bonds11

About 4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol

4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol (PubChem CID 22504567) has the molecular formula C31H29ClO3 and a molecular weight of 485.02 g/mol. Its IUPAC name is 4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol.

Molecular Properties

Compound Name4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol
PubChem CID22504567
Molecular FormulaC31H29ClO3
Molecular Weight485.02 g/mol
Exact Mass484.18
IUPAC Name4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol
SMILESOc1ccc(/C(CCCl)=C(\c2ccccc2)c2ccc(OCCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H29ClO3/c32-20-19-30(25-11-15-28(33)16-12-25)31(26-9-5-2-6-10-26)27-13-17-29(18-14-27)35-22-21-34-23-24-7-3-1-4-8-24/h1-18,33H,19-23H2/b31-30+
InChIKeyKHBJZHMMPJKFIF-NVQSTNCTSA-N
XLogP7.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene
CID 22504532
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol;propan-1-ol
CID 161238047
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
2-[4-[(Z)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
CID 169436342
1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)
CID 159007370
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
4-[(Z)-4-chloro-2-phenyl-1-[4-(2-piperazin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166948738
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol?
The IUPAC name of 4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol (CID 22504567) is 4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol.
What is the SMILES notation for 4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol?
The canonical SMILES for 4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol is Oc1ccc(/C(CCCl)=C(\c2ccccc2)c2ccc(OCCOCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol?
The InChIKey is KHBJZHMMPJKFIF-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H29ClO3/c32-20-19-30(25-11-15-28(33)16-12-25)31(26-9-5-2-6-10-26)27-13-17-29(18-14-27)35-22-21-34-23-24-7-3-1-4-8-24/h1-18,33H,19-23H2/b31-30+.
What are the key properties of 4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol?
4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol has a molecular weight of 485.02 g/mol, XLogP of 7.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol is sourced from PubChem (CID 22504567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).