(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one

C20H27NO3 — CID 97435391

IUPAC(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C\C(=O)N2CCC[C@@H](C)CC2)cc1OC
InChIInChI=1S/C20H27NO3/c1-4-14-24-18-9-7-17(15-19(18)23-3)8-10-20(22)21-12-5-6-16(2)11-13-21/h4,7-10,15-16H,1,5-6,11-14H2,2-3H3/b10-8-/t16-/m1/s1
InChIKeyXBTBUPDGOBTREY-SIJIIQCFSA-N
MW329.44 g/mol
LogP3.92
Rot. Bonds6

About (Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one

(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one (PubChem CID 97435391) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one
PubChem CID97435391
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C\C(=O)N2CCC[C@@H](C)CC2)cc1OC
InChIInChI=1S/C20H27NO3/c1-4-14-24-18-9-7-17(15-19(18)23-3)8-10-20(22)21-12-5-6-16(2)11-13-21/h4,7-10,15-16H,1,5-6,11-14H2,2-3H3/b10-8-/t16-/m1/s1
InChIKeyXBTBUPDGOBTREY-SIJIIQCFSA-N
XLogP3.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779330
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 46532921
(E)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 162351662
N-benzyl-1-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 38062485
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226386
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226385
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 51181791
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one (CID 97435391) is (Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one is C=CCOc1ccc(/C=C\C(=O)N2CCC[C@@H](C)CC2)cc1OC.
What is the InChIKey of (Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one?
The InChIKey is XBTBUPDGOBTREY-SIJIIQCFSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-14-24-18-9-7-17(15-19(18)23-3)8-10-20(22)21-12-5-6-16(2)11-13-21/h4,7-10,15-16H,1,5-6,11-14H2,2-3H3/b10-8-/t16-/m1/s1.
What are the key properties of (Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one?
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one has a molecular weight of 329.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[(4R)-4-methylazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 97435391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).