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

C21H22O3 — CID 16738422

IUPAC(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(CC=C(C)C)c2)c(O)c1
InChIInChI=1S/C21H22O3/c1-15(2)7-8-16-5-4-6-17(13-16)9-12-20(22)19-11-10-18(24-3)14-21(19)23/h4-7,9-14,23H,8H2,1-3H3/b12-9+
InChIKeyNLPKMSVYFUJCRG-FMIVXFBMSA-N
MW322.40 g/mol
LogP4.81
Rot. Bonds6

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

(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (PubChem CID 16738422) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
PubChem CID16738422
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(CC=C(C)C)c2)c(O)c1
InChIInChI=1S/C21H22O3/c1-15(2)7-8-16-5-4-6-17(13-16)9-12-20(22)19-11-10-18(24-3)14-21(19)23/h4-7,9-14,23H,8H2,1-3H3/b12-9+
InChIKeyNLPKMSVYFUJCRG-FMIVXFBMSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.81
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'}

Analyze (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738409
1-(2,4-dihydroxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 53405565
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16737077
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (CID 16738422) is (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cccc(CC=C(C)C)c2)c(O)c1.
What is the InChIKey of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The InChIKey is NLPKMSVYFUJCRG-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H22O3/c1-15(2)7-8-16-5-4-6-17(13-16)9-12-20(22)19-11-10-18(24-3)14-21(19)23/h4-7,9-14,23H,8H2,1-3H3/b12-9+.
What are the key properties of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one has a molecular weight of 322.40 g/mol, XLogP of 4.81, 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-methoxyphenyl)-3-[3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 16738422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).