[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate

C27H29NO8 — CID 171324550

IUPAC[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
SMILESCOc1cc(C=CC(=O)N2CCCC(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)ccc1OC(C)=O
InChIInChI=1S/C27H29NO8/c1-17(29)36-21-10-8-18(14-22(21)32-2)9-11-25(30)28-12-6-7-20(27(28)31)13-19-15-23(33-3)26(35-5)24(16-19)34-4/h8-11,13-16H,6-7,12H2,1-5H3
InChIKeyQLGWATTXCFBRGY-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.89
Rot. Bonds8

About [2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate

[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate (PubChem CID 171324550) has the molecular formula C27H29NO8 and a molecular weight of 495.53 g/mol. Its IUPAC name is [2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
PubChem CID171324550
Molecular FormulaC27H29NO8
Molecular Weight495.53 g/mol
Exact Mass495.19
IUPAC Name[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
SMILESCOc1cc(C=CC(=O)N2CCCC(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)ccc1OC(C)=O
InChIInChI=1S/C27H29NO8/c1-17(29)36-21-10-8-18(14-22(21)32-2)9-11-25(30)28-12-6-7-20(27(28)31)13-19-15-23(33-3)26(35-5)24(16-19)34-4/h8-11,13-16H,6-7,12H2,1-5H3
InChIKeyQLGWATTXCFBRGY-UHFFFAOYSA-N
XLogP3.89
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
CID 155539296
(3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
CID 155559621
(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 118689456
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
(3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one
CID 130376326
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid
CID 175257650
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate (CID 171324550) is [2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate is COc1cc(C=CC(=O)N2CCCC(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate?
The InChIKey is QLGWATTXCFBRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO8/c1-17(29)36-21-10-8-18(14-22(21)32-2)9-11-25(30)28-12-6-7-20(27(28)31)13-19-15-23(33-3)26(35-5)24(16-19)34-4/h8-11,13-16H,6-7,12H2,1-5H3.
What are the key properties of [2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate?
[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate has a molecular weight of 495.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 171324550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).