3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one

C27H28O4 — CID 54377842

IUPAC3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCCCCCOc1cc(C=CC(=O)c2ccccc2)c(O)cc1OCc1ccccc1
InChIInChI=1S/C27H28O4/c1-2-3-10-17-30-26-18-23(15-16-24(28)22-13-8-5-9-14-22)25(29)19-27(26)31-20-21-11-6-4-7-12-21/h4-9,11-16,18-19,29H,2-3,10,17,20H2,1H3
InChIKeyUXUQVAJOPMDUOA-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.44
Rot. Bonds11

About 3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one

3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one (PubChem CID 54377842) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one
PubChem CID54377842
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCCCCCOc1cc(C=CC(=O)c2ccccc2)c(O)cc1OCc1ccccc1
InChIInChI=1S/C27H28O4/c1-2-3-10-17-30-26-18-23(15-16-24(28)22-13-8-5-9-14-22)25(29)19-27(26)31-20-21-11-6-4-7-12-21/h4-9,11-16,18-19,29H,2-3,10,17,20H2,1H3
InChIKeyUXUQVAJOPMDUOA-UHFFFAOYSA-N
XLogP6.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
4-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 10714433
(E)-1-(4-henicosylsulfanylphenyl)-3-(2-hexoxyphenyl)prop-2-en-1-one
CID 70379407
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid
CID 150978242
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
(E)-1-phenyl-3-(2,4,5-trihydroxyphenyl)prop-2-en-1-one
CID 146448432
(E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 134867863
methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7946195
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one (CID 54377842) is 3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one is CCCCCOc1cc(C=CC(=O)c2ccccc2)c(O)cc1OCc1ccccc1.
What is the InChIKey of 3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is UXUQVAJOPMDUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-2-3-10-17-30-26-18-23(15-16-24(28)22-13-8-5-9-14-22)25(29)19-27(26)31-20-21-11-6-4-7-12-21/h4-9,11-16,18-19,29H,2-3,10,17,20H2,1H3.
What are the key properties of 3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one?
3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 416.52 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-pentoxy-4-phenylmethoxyphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 54377842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).