3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

C25H28O3 — CID 154102669

IUPAC3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
SMILESCC(C)=CCOc1ccc(C(=O)C=Cc2ccc(O)c(CC=C(C)C)c2)cc1
InChIInChI=1S/C25H28O3/c1-18(2)5-8-22-17-20(7-14-25(22)27)6-13-24(26)21-9-11-23(12-10-21)28-16-15-19(3)4/h5-7,9-15,17,27H,8,16H2,1-4H3
InChIKeyPHFSVPDFLPBGBU-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.14
Rot. Bonds8

About 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one (PubChem CID 154102669) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
PubChem CID154102669
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
SMILESCC(C)=CCOc1ccc(C(=O)C=Cc2ccc(O)c(CC=C(C)C)c2)cc1
InChIInChI=1S/C25H28O3/c1-18(2)5-8-22-17-20(7-14-25(22)27)6-13-24(26)21-9-11-23(12-10-21)28-16-15-19(3)4/h5-7,9-15,17,27H,8,16H2,1-4H3
InChIKeyPHFSVPDFLPBGBU-UHFFFAOYSA-N
XLogP6.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 19910204
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738409
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 10473311
(E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one
CID 18178547
(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16737077

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one (CID 154102669) is 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one is CC(C)=CCOc1ccc(C(=O)C=Cc2ccc(O)c(CC=C(C)C)c2)cc1.
What is the InChIKey of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?
The InChIKey is PHFSVPDFLPBGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-18(2)5-8-22-17-20(7-14-25(22)27)6-13-24(26)21-9-11-23(12-10-21)28-16-15-19(3)4/h5-7,9-15,17,27H,8,16H2,1-4H3.
What are the key properties of 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one has a molecular weight of 376.50 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 154102669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).