(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one

C20H22O3 — CID 139078667

IUPAC(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(OCC(C)C)cc2O)cc1
InChIInChI=1S/C20H22O3/c1-14(2)13-23-17-9-10-18(20(22)12-17)19(21)11-8-16-6-4-15(3)5-7-16/h4-12,14,22H,13H2,1-3H3/b11-8+
InChIKeyCBUXEKDBCYHBMU-DHZHZOJOSA-N
MW310.39 g/mol
LogP4.63
Rot. Bonds6

About (E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 139078667) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID139078667
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(OCC(C)C)cc2O)cc1
InChIInChI=1S/C20H22O3/c1-14(2)13-23-17-9-10-18(20(22)12-17)19(21)11-8-16-6-4-15(3)5-7-16/h4-12,14,22H,13H2,1-3H3/b11-8+
InChIKeyCBUXEKDBCYHBMU-DHZHZOJOSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
ethane;(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 163381454
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
[2-hydroxy-4-(2-methylpropoxy)phenyl]-[4-(2-methylpropoxy)phenyl]methanone
CID 141021495
(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 19910204
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 4201747
3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 131842632
1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one
CID 168806042
(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
CID 155510534
(E)-1-(2-hydroxy-4-methylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 100958822

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one (CID 139078667) is (E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2ccc(OCC(C)C)cc2O)cc1.
What is the InChIKey of (E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is CBUXEKDBCYHBMU-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H22O3/c1-14(2)13-23-17-9-10-18(20(22)12-17)19(21)11-8-16-6-4-15(3)5-7-16/h4-12,14,22H,13H2,1-3H3/b11-8+.
What are the key properties of (E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 310.39 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 139078667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).