2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile

C20H25NO3 — CID 8831356

IUPAC2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile
SMILESCOc1cc(C=C2C(=O)[C@H](C(C)C)CC[C@@H]2C)ccc1OCC#N
InChIInChI=1S/C20H25NO3/c1-13(2)16-7-5-14(3)17(20(16)22)11-15-6-8-18(24-10-9-21)19(12-15)23-4/h6,8,11-14,16H,5,7,10H2,1-4H3/t14-,16-/m0/s1
InChIKeyDLFMNFQWVWXVLX-HOCLYGCPSA-N
MW327.42 g/mol
LogP4.25
Rot. Bonds5

About 2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile

2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile (PubChem CID 8831356) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile
PubChem CID8831356
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile
SMILESCOc1cc(C=C2C(=O)[C@H](C(C)C)CC[C@@H]2C)ccc1OCC#N
InChIInChI=1S/C20H25NO3/c1-13(2)16-7-5-14(3)17(20(16)22)11-15-6-8-18(24-10-9-21)19(12-15)23-4/h6,8,11-14,16H,5,7,10H2,1-4H3/t14-,16-/m0/s1
InChIKeyDLFMNFQWVWXVLX-HOCLYGCPSA-N
XLogP4.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 79335273
(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 92858095
(2E,6Z)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 6475010
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7270130
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42974225
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 7300955
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
methyl 2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 4625951
methyl 2-[(5E)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 56689618
2-[2-methoxy-4-[(E)-3-(1-methylcyclopropyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 8827378

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile (CID 8831356) is 2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile is COc1cc(C=C2C(=O)[C@H](C(C)C)CC[C@@H]2C)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile?
The InChIKey is DLFMNFQWVWXVLX-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13(2)16-7-5-14(3)17(20(16)22)11-15-6-8-18(24-10-9-21)19(12-15)23-4/h6,8,11-14,16H,5,7,10H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of 2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile has a molecular weight of 327.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 8831356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).