4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol

C25H26O3 — CID 142024839

IUPAC4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol
SMILESC=C(OC)C(CC1=CCC=C(OCc2ccccc2)C=C1)c1ccc(O)cc1
InChIInChI=1S/C25H26O3/c1-19(27-2)25(22-12-14-23(26)15-13-22)17-20-9-6-10-24(16-11-20)28-18-21-7-4-3-5-8-21/h3-5,7-16,25-26H,1,6,17-18H2,2H3
InChIKeyRMNKYOPTVDDZCW-UHFFFAOYSA-N
MW374.48 g/mol
LogP6.01
Rot. Bonds8

About 4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol

4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol (PubChem CID 142024839) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol.

Molecular Properties

Compound Name4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol
PubChem CID142024839
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol
SMILESC=C(OC)C(CC1=CCC=C(OCc2ccccc2)C=C1)c1ccc(O)cc1
InChIInChI=1S/C25H26O3/c1-19(27-2)25(22-12-14-23(26)15-13-22)17-20-9-6-10-24(16-11-20)28-18-21-7-4-3-5-8-21/h3-5,7-16,25-26H,1,6,17-18H2,2H3
InChIKeyRMNKYOPTVDDZCW-UHFFFAOYSA-N
XLogP6.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-phenylmethoxy-2H-pyridine
CID 175211613
4-[(2S)-2-(dimethylamino)-3-methoxybut-3-enyl]phenol
CID 59873664
(2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid
CID 70316779
(1S)-3-methyl-1-(4-phenylmethoxyphenyl)but-3-en-1-amine
CID 171230798
benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol
CID 160633420
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
3-(1-methoxyethenyl)-5-phenylmethoxyphenol
CID 67489270
4-[2-(benzylamino)-1-hydroxypropyl]phenol
CID 78021980
2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]cyclohepta-1,3,5-triene
CID 143376296
4-[(1R)-2-(benzylamino)-1-hydroxypropyl]phenol
CID 71176331
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
CID 158085246
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol?
The IUPAC name of 4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol (CID 142024839) is 4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol.
What is the SMILES notation for 4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol?
The canonical SMILES for 4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol is C=C(OC)C(CC1=CCC=C(OCc2ccccc2)C=C1)c1ccc(O)cc1.
What is the InChIKey of 4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol?
The InChIKey is RMNKYOPTVDDZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-19(27-2)25(22-12-14-23(26)15-13-22)17-20-9-6-10-24(16-11-20)28-18-21-7-4-3-5-8-21/h3-5,7-16,25-26H,1,6,17-18H2,2H3.
What are the key properties of 4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol?
4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol has a molecular weight of 374.48 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-1-(5-phenylmethoxycyclohepta-1,4,6-trien-1-yl)but-3-en-2-yl]phenol is sourced from PubChem (CID 142024839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).