1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one

C27H35NO5 — CID 162839670

IUPAC1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
SMILESCNCC1(Oc2cc(CCC=CC(=O)CCc3ccc(O)c(OC)c3)ccc2O)CCCC1
InChIInChI=1S/C27H35NO5/c1-28-19-27(15-5-6-16-27)33-26-18-20(10-14-24(26)31)7-3-4-8-22(29)12-9-21-11-13-23(30)25(17-21)32-2/h4,8,10-11,13-14,17-18,28,30-31H,3,5-7,9,12,15-16,19H2,1-2H3
InChIKeyFGOJWYPKNHIIKC-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.71
Rot. Bonds12

About 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one

1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one (PubChem CID 162839670) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
PubChem CID162839670
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
SMILESCNCC1(Oc2cc(CCC=CC(=O)CCc3ccc(O)c(OC)c3)ccc2O)CCCC1
InChIInChI=1S/C27H35NO5/c1-28-19-27(15-5-6-16-27)33-26-18-20(10-14-24(26)31)7-3-4-8-22(29)12-9-21-11-13-23(30)25(17-21)32-2/h4,8,10-11,13-14,17-18,28,30-31H,3,5-7,9,12,15-16,19H2,1-2H3
InChIKeyFGOJWYPKNHIIKC-UHFFFAOYSA-N
XLogP4.71
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid
CID 162919689
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpent-2-en-1-one
CID 11630663
1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine
CID 162840867
7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 162944674
CID 175936648
CID 175936648
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
5-(4-hydroxy-3-methoxyphenyl)pent-2-enal
CID 86067900
1-[2-hydroxy-5-[1-[(E)-6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]-3-[(1S,3S)-3-[2-[[[(2S)-2-hydroxypropyl]amino]methoxy]ethyl]-1-(methylaminomethyl)cyclopentyl]oxyphenyl]-2-methylguanidine
CID 163099600

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one (CID 162839670) is 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one is CNCC1(Oc2cc(CCC=CC(=O)CCc3ccc(O)c(OC)c3)ccc2O)CCCC1.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one?
The InChIKey is FGOJWYPKNHIIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-28-19-27(15-5-6-16-27)33-26-18-20(10-14-24(26)31)7-3-4-8-22(29)12-9-21-11-13-23(30)25(17-21)32-2/h4,8,10-11,13-14,17-18,28,30-31H,3,5-7,9,12,15-16,19H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one?
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one has a molecular weight of 453.58 g/mol, XLogP of 4.71, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one is sourced from PubChem (CID 162839670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).