6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile

C22H23NO3 — CID 142960839

IUPAC6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(C#N)c1CCC(C)C
InChIInChI=1S/C22H23NO3/c1-15(2)4-10-19-20(14-23)18(11-13-22(19)26-3)21(25)12-7-16-5-8-17(24)9-6-16/h5-9,11-13,15,24H,4,10H2,1-3H3/b12-7+
InChIKeyZRVCCGBFLUDITN-KPKJPENVSA-N
MW349.43 g/mol
LogP4.76
Rot. Bonds7

About 6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile

6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile (PubChem CID 142960839) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile.

Molecular Properties

Compound Name6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile
PubChem CID142960839
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(C#N)c1CCC(C)C
InChIInChI=1S/C22H23NO3/c1-15(2)4-10-19-20(14-23)18(11-13-22(19)26-3)21(25)12-7-16-5-8-17(24)9-6-16/h5-9,11-13,15,24H,4,10H2,1-3H3/b12-7+
InChIKeyZRVCCGBFLUDITN-KPKJPENVSA-N
XLogP4.76
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 141105091
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049
(E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 122398178
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
(E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960816
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile?
The IUPAC name of 6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile (CID 142960839) is 6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile.
What is the SMILES notation for 6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile?
The canonical SMILES for 6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile is COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(C#N)c1CCC(C)C.
What is the InChIKey of 6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile?
The InChIKey is ZRVCCGBFLUDITN-KPKJPENVSA-N. The full InChI is InChI=1S/C22H23NO3/c1-15(2)4-10-19-20(14-23)18(11-13-22(19)26-3)21(25)12-7-16-5-8-17(24)9-6-16/h5-9,11-13,15,24H,4,10H2,1-3H3/b12-7+.
What are the key properties of 6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile?
6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile has a molecular weight of 349.43 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile is sourced from PubChem (CID 142960839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).